1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate

C86H81Cl4F9N4O13 — CID 159163706

IUPAC1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate
SMILESCCC(=O)c1cc(Cl)ccn1.CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2C)ccn1.COC(=O)Cc1ccc(O)c(C)c1.COc1ccc(CC#N)cc1C.Cc1cc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)ccc1O.Cc1cc(CC(=O)O)ccc1O.Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3NO3.C17H14ClF3O2.C10H11NO.C10H12O3.C9H10O3.C8H8ClNO.C7H5ClF3N/c1-3-23(32)22-14-19(8-9-30-22)33-24-7-5-16(10-15(24)2)11-18(31)12-17-4-6-21(26)20(13-17)25(27,28)29;1-10-6-11(3-5-16(10)23)7-13(22)8-12-2-4-15(18)14(9-12)17(19,20)21;1-8-7-9(5-6-11)3-4-10(8)12-2;1-7-5-8(3-4-9(7)11)6-10(12)13-2;1-6-4-7(5-9(11)12)2-3-8(6)10;1-2-8(11)7-5-6(9)3-4-10-7;8-6-2-1-4(12)3-5(6)7(9,10)11/h4-10,13-14H,3,11-12H2,1-2H3;2-6,9,23H,7-8H2,1H3;3-4,7H,5H2,1-2H3;3-5,11H,6H2,1-2H3;2-4,10H,5H2,1H3,(H,11,12);3-5H,2H2,1H3;1-3H,12H2
InChIKeyKKUSEMOSCSNOJF-UHFFFAOYSA-N
MW1691.40 g/mol
LogP21.61
Rot. Bonds20

About 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate

1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate (PubChem CID 159163706) has the molecular formula C86H81Cl4F9N4O13 and a molecular weight of 1691.40 g/mol. Its IUPAC name is 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate.

Molecular Properties

Compound Name1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate
PubChem CID159163706
Molecular FormulaC86H81Cl4F9N4O13
Molecular Weight1691.40 g/mol
Exact Mass1688.44
IUPAC Name1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate
SMILESCCC(=O)c1cc(Cl)ccn1.CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2C)ccn1.COC(=O)Cc1ccc(O)c(C)c1.COc1ccc(CC#N)cc1C.Cc1cc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)ccc1O.Cc1cc(CC(=O)O)ccc1O.Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3NO3.C17H14ClF3O2.C10H11NO.C10H12O3.C9H10O3.C8H8ClNO.C7H5ClF3N/c1-3-23(32)22-14-19(8-9-30-22)33-24-7-5-16(10-15(24)2)11-18(31)12-17-4-6-21(26)20(13-17)25(27,28)29;1-10-6-11(3-5-16(10)23)7-13(22)8-12-2-4-15(18)14(9-12)17(19,20)21;1-8-7-9(5-6-11)3-4-10(8)12-2;1-7-5-8(3-4-9(7)11)6-10(12)13-2;1-6-4-7(5-9(11)12)2-3-8(6)10;1-2-8(11)7-5-6(9)3-4-10-7;8-6-2-1-4(12)3-5(6)7(9,10)11/h4-10,13-14H,3,11-12H2,1-2H3;2-6,9,23H,7-8H2,1H3;3-4,7H,5H2,1-2H3;3-5,11H,6H2,1-2H3;2-4,10H,5H2,1H3,(H,11,12);3-5H,2H2,1H3;1-3H,12H2
InChIKeyKKUSEMOSCSNOJF-UHFFFAOYSA-N
XLogP21.61
TPSA286.62 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001691.40
LogP ≤ 521.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate with MolForge

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Related Compounds

4-[4-[3-[4-Chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid
CID 140682857
4-[4-[2-[4-Chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-methylphenoxy]pyridine-2-carboxylic acid
CID 140682858
CID 157136463
CID 157136463
2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-9-ethyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-9-hydroxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-9-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;2-amino-4-(4-methoxy-3-pyridin-3-ylphenyl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;2,9-diamino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 157174152
CID 157177993
CID 157177993
dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane
CID 157362196
4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)propanamide;3-(4-hydroxyphenyl)propanoic acid
CID 158054560
4-chloro-N-[2-(3-hydroxyphenyl)ethyl]-3-(trifluoromethyl)benzamide;4-chloro-N-[2-(3-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)benzoic acid;4-[3-[2-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide;methane;2-(3-methoxyphenyl)ethanamine;tribromoborane
CID 158068345
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 158083481
Tert-butyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propanoate;4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyridine-2-carboxylic acid
CID 158095377
potassium;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid;4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide;ethanol;hydroxide
CID 158546401
ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 158643015

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate?
The IUPAC name of 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate (CID 159163706) is 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate.
What is the SMILES notation for 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate?
The canonical SMILES for 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate is CCC(=O)c1cc(Cl)ccn1.CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2C)ccn1.COC(=O)Cc1ccc(O)c(C)c1.COc1ccc(CC#N)cc1C.Cc1cc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)ccc1O.Cc1cc(CC(=O)O)ccc1O.Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate?
The InChIKey is KKUSEMOSCSNOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO3.C17H14ClF3O2.C10H11NO.C10H12O3.C9H10O3.C8H8ClNO.C7H5ClF3N/c1-3-23(32)22-14-19(8-9-30-22)33-24-7-5-16(10-15(24)2)11-18(31)12-17-4-6-21(26)20(13-17)25(27,28)29;1-10-6-11(3-5-16(10)23)7-13(22)8-12-2-4-15(18)14(9-12)17(19,20)21;1-8-7-9(5-6-11)3-4-10(8)12-2;1-7-5-8(3-4-9(7)11)6-10(12)13-2;1-6-4-7(5-9(11)12)2-3-8(6)10;1-2-8(11)7-5-6(9)3-4-10-7;8-6-2-1-4(12)3-5(6)7(9,10)11/h4-10,13-14H,3,11-12H2,1-2H3;2-6,9,23H,7-8H2,1H3;3-4,7H,5H2,1-2H3;3-5,11H,6H2,1-2H3;2-4,10H,5H2,1H3,(H,11,12);3-5H,2H2,1H3;1-3H,12H2.
What are the key properties of 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate?
1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate has a molecular weight of 1691.40 g/mol, XLogP of 21.61, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyridinyl)propan-1-one;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-3-methylphenyl)propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-methyl-4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;2-(4-hydroxy-3-methylphenyl)acetic acid;2-(4-methoxy-3-methylphenyl)acetonitrile;methyl 2-(4-hydroxy-3-methylphenyl)acetate is sourced from PubChem (CID 159163706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).