2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid

C51H49Cl4F4N3O6 — CID 162177540

IUPAC2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid
SMILESCCc1ccc(Nc2ccc(C)cc2CC(=O)O)c(F)c1C(F)(F)F.CCc1ccc(Nc2ccc(Cl)c(C)c2Cl)c(CC(=O)O)c1.Cc1ccc(Nc2ccc(Cl)c(C)c2Cl)c(CC(=O)O)c1
InChIInChI=1S/C18H17F4NO2.C17H17Cl2NO2.C16H15Cl2NO2/c1-3-11-5-7-14(17(19)16(11)18(20,21)22)23-13-6-4-10(2)8-12(13)9-15(24)25;1-3-11-4-6-14(12(8-11)9-16(21)22)20-15-7-5-13(18)10(2)17(15)19;1-9-3-5-13(11(7-9)8-15(20)21)19-14-6-4-12(17)10(2)16(14)18/h4-8,23H,3,9H2,1-2H3,(H,24,25);4-8,20H,3,9H2,1-2H3,(H,21,22);3-7,19H,8H2,1-2H3,(H,20,21)
InChIKeyZOOVNMRRHNCLHR-UHFFFAOYSA-N
MW1017.77 g/mol
LogP15.30
Rot. Bonds14

About 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid

2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid (PubChem CID 162177540) has the molecular formula C51H49Cl4F4N3O6 and a molecular weight of 1017.77 g/mol. Its IUPAC name is 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid
PubChem CID162177540
Molecular FormulaC51H49Cl4F4N3O6
Molecular Weight1017.77 g/mol
Exact Mass1015.23
IUPAC Name2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid
SMILESCCc1ccc(Nc2ccc(C)cc2CC(=O)O)c(F)c1C(F)(F)F.CCc1ccc(Nc2ccc(Cl)c(C)c2Cl)c(CC(=O)O)c1.Cc1ccc(Nc2ccc(Cl)c(C)c2Cl)c(CC(=O)O)c1
InChIInChI=1S/C18H17F4NO2.C17H17Cl2NO2.C16H15Cl2NO2/c1-3-11-5-7-14(17(19)16(11)18(20,21)22)23-13-6-4-10(2)8-12(13)9-15(24)25;1-3-11-4-6-14(12(8-11)9-16(21)22)20-15-7-5-13(18)10(2)17(15)19;1-9-3-5-13(11(7-9)8-15(20)21)19-14-6-4-12(17)10(2)16(14)18/h4-8,23H,3,9H2,1-2H3,(H,24,25);4-8,20H,3,9H2,1-2H3,(H,21,22);3-7,19H,8H2,1-2H3,(H,20,21)
InChIKeyZOOVNMRRHNCLHR-UHFFFAOYSA-N
XLogP15.30
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.77
LogP ≤ 515.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid with MolForge

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Related Compounds

2-[2-(2-chloro-4-fluoroanilino)-5-methylphenyl]acetic acid
CID 141066833
2-(4-chloro-2,3-dimethylphenyl)acetic acid
CID 66771246
2-[2-(2-chloro-6-fluoroanilino)-4-methylphenyl]acetic acid
CID 57434772
2-(5-ethyl-2-sulfanylphenyl)acetic acid
CID 91874058
1-chloro-3,5-diethyl-2-(trifluoromethyl)benzene
CID 148992984
1-chloro-4-ethyl-2-[5-methyl-2-(trifluoromethyl)phenyl]benzene
CID 91269035
(2,4-diethylphenyl) N-(2,4-dimethylphenyl)carbamate
CID 141368036
2-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]acetic acid
CID 131283200
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
sodium 2-[2-(2,6-dichloroanilino)-5-methylphenyl]acetate
CID 23689082
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
1,2,4-triethylbenzene;1,2,3-trimethylbenzene
CID 160595635

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid?
The IUPAC name of 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid (CID 162177540) is 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid is CCc1ccc(Nc2ccc(C)cc2CC(=O)O)c(F)c1C(F)(F)F.CCc1ccc(Nc2ccc(Cl)c(C)c2Cl)c(CC(=O)O)c1.Cc1ccc(Nc2ccc(Cl)c(C)c2Cl)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid?
The InChIKey is ZOOVNMRRHNCLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO2.C17H17Cl2NO2.C16H15Cl2NO2/c1-3-11-5-7-14(17(19)16(11)18(20,21)22)23-13-6-4-10(2)8-12(13)9-15(24)25;1-3-11-4-6-14(12(8-11)9-16(21)22)20-15-7-5-13(18)10(2)17(15)19;1-9-3-5-13(11(7-9)8-15(20)21)19-14-6-4-12(17)10(2)16(14)18/h4-8,23H,3,9H2,1-2H3,(H,24,25);4-8,20H,3,9H2,1-2H3,(H,21,22);3-7,19H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid?
2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid has a molecular weight of 1017.77 g/mol, XLogP of 15.30, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichloro-3-methylanilino)-5-ethylphenyl]acetic acid;2-[2-(2,4-dichloro-3-methylanilino)-5-methylphenyl]acetic acid;2-[2-[4-ethyl-2-fluoro-3-(trifluoromethyl)anilino]-5-methylphenyl]acetic acid is sourced from PubChem (CID 162177540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).