2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid

C46H40ClF3O6 — CID 158874533

IUPAC2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
SMILESCc1c(Cl)cccc1Cc1ccccc1C(=O)O.Cc1cccc(Cc2ccccc2C(=O)O)c1C.O=C(O)c1ccccc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16O2.C15H13ClO2.C15H11F3O2/c1-11-6-5-8-13(12(11)2)10-14-7-3-4-9-15(14)16(17)18;1-10-11(6-4-8-14(10)16)9-12-5-2-3-7-13(12)15(17)18;16-15(17,18)12-6-3-4-10(9-12)8-11-5-1-2-7-13(11)14(19)20/h3-9H,10H2,1-2H3,(H,17,18);2-8H,9H2,1H3,(H,17,18);1-7,9H,8H2,(H,19,20)
InChIKeyJCGOWCBKRGOICW-UHFFFAOYSA-N
MW781.27 g/mol
LogP11.52
Rot. Bonds9

About 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid

2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid (PubChem CID 158874533) has the molecular formula C46H40ClF3O6 and a molecular weight of 781.27 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
PubChem CID158874533
Molecular FormulaC46H40ClF3O6
Molecular Weight781.27 g/mol
Exact Mass780.25
IUPAC Name2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
SMILESCc1c(Cl)cccc1Cc1ccccc1C(=O)O.Cc1cccc(Cc2ccccc2C(=O)O)c1C.O=C(O)c1ccccc1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16O2.C15H13ClO2.C15H11F3O2/c1-11-6-5-8-13(12(11)2)10-14-7-3-4-9-15(14)16(17)18;1-10-11(6-4-8-14(10)16)9-12-5-2-3-7-13(12)15(17)18;16-15(17,18)12-6-3-4-10(9-12)8-11-5-1-2-7-13(11)14(19)20/h3-9H,10H2,1-2H3,(H,17,18);2-8H,9H2,1H3,(H,17,18);1-7,9H,8H2,(H,19,20)
InChIKeyJCGOWCBKRGOICW-UHFFFAOYSA-N
XLogP11.52
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.27
LogP ≤ 511.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid with MolForge

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Related Compounds

Bms641
CID 22737393
1,3-Dichloro-6-(trifluoromethyl)phenanthren-9-carboxylic acid
CID 19704618
3-Chloro-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
CID 283824
CID 139081094
CID 139081094
1-(2-Carboxy-3-chloronaphthalen-1-yl)-3-chloronaphthalene-2-carboxylic acid
CID 15400098
2-Chloro-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 53373009
7-Chloro-3-trifluoromethylphenanthrene-9-carboxylic acid
CID 629707
2,4-Dichloro-6-trifluoromethylphenanthrene-9-carboxylic acid
CID 632203
6-Chloro-2,4-di[trifluoromethyl]phenanethrene-9-carboxylic acid
CID 633788
7-Chloro-2,4-di[trifluoeomethyl]phenanthrene-9-carboxylic acid
CID 633789
3'-Chloro-4'-(trifluoromethyl)-2-biphenylcarboxylic acid
CID 18517138
6-Chloro-5-(trifluoromethyl)naphthalene-1-carboxylic acid
CID 20253189

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid (CID 158874533) is 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid is Cc1c(Cl)cccc1Cc1ccccc1C(=O)O.Cc1cccc(Cc2ccccc2C(=O)O)c1C.O=C(O)c1ccccc1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid?
The InChIKey is JCGOWCBKRGOICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.C15H13ClO2.C15H11F3O2/c1-11-6-5-8-13(12(11)2)10-14-7-3-4-9-15(14)16(17)18;1-10-11(6-4-8-14(10)16)9-12-5-2-3-7-13(12)15(17)18;16-15(17,18)12-6-3-4-10(9-12)8-11-5-1-2-7-13(11)14(19)20/h3-9H,10H2,1-2H3,(H,17,18);2-8H,9H2,1H3,(H,17,18);1-7,9H,8H2,(H,19,20).
What are the key properties of 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid?
2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid has a molecular weight of 781.27 g/mol, XLogP of 11.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)methyl]benzoic acid;2-[(2,3-dimethylphenyl)methyl]benzoic acid;2-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid is sourced from PubChem (CID 158874533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).