3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid

C15H13ClO3 — CID 45311750

IUPAC3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3/c1-10-2-5-12(15(17)18)8-14(10)19-9-11-3-6-13(16)7-4-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyVVYRRTCKQXLGQC-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.93
Rot. Bonds4

About 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid

3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid (PubChem CID 45311750) has the molecular formula C15H13ClO3 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
PubChem CID45311750
Molecular FormulaC15H13ClO3
Molecular Weight276.72 g/mol
Exact Mass276.06
IUPAC Name3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3/c1-10-2-5-12(15(17)18)8-14(10)19-9-11-3-6-13(16)7-4-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyVVYRRTCKQXLGQC-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-dichlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311939
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
4-methyl-3-(phenylmethoxymethoxy)benzoic acid
CID 102939348
3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155524951
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
1-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 65125936
4-[(2,3,5-trimethylphenoxy)methyl]benzoic acid
CID 7017419
methyl 4-[(4-chloro-2-methylphenoxy)methyl]benzoate
CID 28825626

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid (CID 45311750) is 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid?
The InChIKey is VVYRRTCKQXLGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3/c1-10-2-5-12(15(17)18)8-14(10)19-9-11-3-6-13(16)7-4-11/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid?
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid is sourced from PubChem (CID 45311750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).