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

C68H75ClF3NO7 — CID 158083481

IUPAC1-[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
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1.CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C24H19ClF3NO3.C24H28O2.C20H28O2/c1-2-23(31)22-14-19(9-10-29-22)32-18-6-3-15(4-7-18)11-17(30)12-16-5-8-21(25)20(13-16)24(26,27)28;1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26;1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h3-10,13-14H,2,11-12H2,1H3;7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26);6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b;;9-6+,12-11+,15-8+,16-14-
InChIKeyFNFQHHZWWIJYTA-NGWGJYEVSA-N
MW1110.79 g/mol
LogP18.20
Rot. Bonds16

About 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

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 (PubChem CID 158083481) has the molecular formula C68H75ClF3NO7 and a molecular weight of 1110.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158083481
Molecular FormulaC68H75ClF3NO7
Molecular Weight1110.79 g/mol
Exact Mass1109.52
IUPAC Name1-[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
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1.CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C24H19ClF3NO3.C24H28O2.C20H28O2/c1-2-23(31)22-14-19(9-10-29-22)32-18-6-3-15(4-7-18)11-17(30)12-16-5-8-21(25)20(13-16)24(26,27)28;1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26;1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h3-10,13-14H,2,11-12H2,1H3;7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26);6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b;;9-6+,12-11+,15-8+,16-14-
InChIKeyFNFQHHZWWIJYTA-NGWGJYEVSA-N
XLogP18.20
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.79
LogP ≤ 518.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-[5-[(4-Chlorophenyl)methyl]pyridine-2-carbonyl]-2-(3-methoxybenzoyl)benzoic acid
CID 53385632
5-[3-Chloro-4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046872
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048355
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-oxidopyridin-1-ium-2-carboxylic acid
CID 16048469
4-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenoxymethyl}-benzoic acid ethyl ester
CID 46940643
4-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenoxymethyl}-benzoic acid
CID 46940644
5-[2-Chloro-4-[[4-phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-hydroxypyridin-1-ium-2-carboxylic acid
CID 57853748
4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoic acid
CID 59508747
ethyl 4-[[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl]phenoxy]methyl]benzoate
CID 59508751
4-[3-Chloro-4-(3,3,3-trifluoro-2-hydroxy-2-isoquinolin-5-yl-1-methyl-propyl)-phenoxymethyl]-benzoic acid ethyl ester
CID 66698950
4-[[3-Chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoic acid
CID 66699134
4-[4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-3-oxobutyl]phenoxy]pyridine-2-carboxylic acid
CID 68683505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1.CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 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?
The InChIKey is FNFQHHZWWIJYTA-NGWGJYEVSA-N. The full InChI is InChI=1S/C24H19ClF3NO3.C24H28O2.C20H28O2/c1-2-23(31)22-14-19(9-10-29-22)32-18-6-3-15(4-7-18)11-17(30)12-16-5-8-21(25)20(13-16)24(26,27)28;1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26;1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h3-10,13-14H,2,11-12H2,1H3;7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26);6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b;;9-6+,12-11+,15-8+,16-14-.
What are the key properties of 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?
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 has a molecular weight of 1110.79 g/mol, XLogP of 18.20, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158083481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).