2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

C44H35Cl3F3NO6 — CID 158035667

IUPAC2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESCc1c(Cl)cccc1Cc1ccccc1C(=O)O.Cc1ccc(Cl)c(Cc2ccccc2C(=O)O)c1Cl.O=C(O)c1cccnc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12Cl2O2.C15H13ClO2.C14H10F3NO2/c1-9-6-7-13(16)12(14(9)17)8-10-4-2-3-5-11(10)15(18)19;1-10-11(6-4-8-14(10)16)9-12-5-2-3-7-13(12)15(17)18;15-14(16,17)10-4-1-3-9(7-10)8-12-11(13(19)20)5-2-6-18-12/h2-7H,8H2,1H3,(H,18,19);2-8H,9H2,1H3,(H,17,18);1-7H,8H2,(H,19,20)
InChIKeyFHSHCCGAARGBDG-UHFFFAOYSA-N
MW837.12 g/mol
LogP11.92
Rot. Bonds9

About 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 158035667) has the molecular formula C44H35Cl3F3NO6 and a molecular weight of 837.12 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID158035667
Molecular FormulaC44H35Cl3F3NO6
Molecular Weight837.12 g/mol
Exact Mass835.15
IUPAC Name2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESCc1c(Cl)cccc1Cc1ccccc1C(=O)O.Cc1ccc(Cl)c(Cc2ccccc2C(=O)O)c1Cl.O=C(O)c1cccnc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12Cl2O2.C15H13ClO2.C14H10F3NO2/c1-9-6-7-13(16)12(14(9)17)8-10-4-2-3-5-11(10)15(18)19;1-10-11(6-4-8-14(10)16)9-12-5-2-3-7-13(12)15(17)18;15-14(16,17)10-4-1-3-9(7-10)8-12-11(13(19)20)5-2-6-18-12/h2-7H,8H2,1H3,(H,18,19);2-8H,9H2,1H3,(H,17,18);1-7H,8H2,(H,19,20)
InChIKeyFHSHCCGAARGBDG-UHFFFAOYSA-N
XLogP11.92
TPSA124.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.12
LogP ≤ 511.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3'-Chloro-4'-{2-[2-(3-ethoxycarbonyl-phenyl)-pyridin-4-yl]-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl}-biphenyl-3-carboxylic acid ethyl ester
CID 46940107
4-[4-[3-[2-(4-Carboxyphenyl)pyridin-4-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid
CID 46940108
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenyl]benzoic acid
CID 46940194
3-[4-[3-(2-Chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]benzoic acid
CID 57421277
2-Chloro-5-[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]benzoic acid
CID 57421281
5-Chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]benzoic acid
CID 58415777
5-Chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid
CID 58415855
ethyl 3-[3-chloro-4-[(2R,3R)-3-[2-(3-ethoxycarbonylphenyl)pyridin-4-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
CID 59508656
4-[4-[(2R,3R)-3-[2-(4-carboxyphenyl)pyridin-4-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid
CID 59508700
4-[4-[3-[4-(3-Chloro-2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 66699143
4-[4-[3-[2-Chloro-4-(2-methoxycarbonylphenyl)phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 66782712
Ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)pyridin-4-yl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate
CID 67545443

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (CID 158035667) is 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is Cc1c(Cl)cccc1Cc1ccccc1C(=O)O.Cc1ccc(Cl)c(Cc2ccccc2C(=O)O)c1Cl.O=C(O)c1cccnc1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is FHSHCCGAARGBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O2.C15H13ClO2.C14H10F3NO2/c1-9-6-7-13(16)12(14(9)17)8-10-4-2-3-5-11(10)15(18)19;1-10-11(6-4-8-14(10)16)9-12-5-2-3-7-13(12)15(17)18;15-14(16,17)10-4-1-3-9(7-10)8-12-11(13(19)20)5-2-6-18-12/h2-7H,8H2,1H3,(H,18,19);2-8H,9H2,1H3,(H,17,18);1-7H,8H2,(H,19,20).
What are the key properties of 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 837.12 g/mol, XLogP of 11.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,6-dichloro-3-methylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158035667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).