2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid

C16H15ClO4 — CID 157259421

IUPAC2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(Cc2ccccc2C(=O)O)c(OC)c1Cl
InChIInChI=1S/C16H15ClO4/c1-20-13-8-7-11(15(21-2)14(13)17)9-10-5-3-4-6-12(10)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyHDVOZEDHQRAIKA-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.65
Rot. Bonds5

About 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid

2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid (PubChem CID 157259421) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid
PubChem CID157259421
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Name2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(Cc2ccccc2C(=O)O)c(OC)c1Cl
InChIInChI=1S/C16H15ClO4/c1-20-13-8-7-11(15(21-2)14(13)17)9-10-5-3-4-6-12(10)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyHDVOZEDHQRAIKA-UHFFFAOYSA-N
XLogP3.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2,6-dichloro-3-(2-methoxyphenyl)phenyl]methyl]benzoic acid
CID 158374464
2-[2-(2-methoxyphenyl)acetyl]benzoic acid
CID 83743438
2-benzyl-N-(5-chloro-2-methoxyphenyl)benzamide
CID 26095026
2-[(2-benzylbenzoyl)amino]-3-methoxybenzoic acid
CID 139785553
6-(bromomethyl)-2-chloro-3-methoxybenzoic acid
CID 171020706
4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid
CID 143817670
8-[(4-carboxy-2-methoxyphenyl)methyl]naphthalene-2-carboxylic acid
CID 67896407
2-(2,3-dichlorophenyl)-1-(2,3-dimethoxyphenyl)ethanone
CID 107311518
2-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 61290747
2-chloro-3-methoxyterephthalic acid
CID 126601706
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid?
The IUPAC name of 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid (CID 157259421) is 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid?
The canonical SMILES for 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid is COc1ccc(Cc2ccccc2C(=O)O)c(OC)c1Cl.
What is the InChIKey of 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid?
The InChIKey is HDVOZEDHQRAIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4/c1-20-13-8-7-11(15(21-2)14(13)17)9-10-5-3-4-6-12(10)16(18)19/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid?
2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 157259421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).