3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid

C21H14ClF3O3 — CID 143502040

IUPAC3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14ClF3O3/c1-28-19-9-5-13(16-8-4-14(20(26)27)11-18(16)22)10-17(19)12-2-6-15(7-3-12)21(23,24)25/h2-11H,1H3,(H,26,27)
InChIKeyQCCRHLDIRRHQFH-UHFFFAOYSA-N
MW406.79 g/mol
LogP6.40
Rot. Bonds4

About 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid

3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid (PubChem CID 143502040) has the molecular formula C21H14ClF3O3 and a molecular weight of 406.79 g/mol. Its IUPAC name is 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid
PubChem CID143502040
Molecular FormulaC21H14ClF3O3
Molecular Weight406.79 g/mol
Exact Mass406.06
IUPAC Name3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14ClF3O3/c1-28-19-9-5-13(16-8-4-14(20(26)27)11-18(16)22)10-17(19)12-2-6-15(7-3-12)21(23,24)25/h2-11H,1H3,(H,26,27)
InChIKeyQCCRHLDIRRHQFH-UHFFFAOYSA-N
XLogP6.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.79
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 79018068
4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
CID 142535512
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426
3-hydroxy-4-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228622
3-hydroxy-5-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53228592
3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
CID 58355999
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 141401916
2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid (CID 143502040) is 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid?
The InChIKey is QCCRHLDIRRHQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3O3/c1-28-19-9-5-13(16-8-4-14(20(26)27)11-18(16)22)10-17(19)12-2-6-15(7-3-12)21(23,24)25/h2-11H,1H3,(H,26,27).
What are the key properties of 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid?
3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid has a molecular weight of 406.79 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid is sourced from PubChem (CID 143502040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).