2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid

C17H16O4 — CID 20510711

IUPAC2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
SMILESCOC(=O)c1ccc(Cc2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C17H16O4/c1-11-3-8-15(16(18)19)14(9-11)10-12-4-6-13(7-5-12)17(20)21-2/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyKLSBSZZINDEVIR-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.07
Rot. Bonds4

About 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid

2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid (PubChem CID 20510711) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
PubChem CID20510711
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
SMILESCOC(=O)c1ccc(Cc2cc(C)ccc2C(=O)O)cc1
InChIInChI=1S/C17H16O4/c1-11-3-8-15(16(18)19)14(9-11)10-12-4-6-13(7-5-12)17(20)21-2/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeyKLSBSZZINDEVIR-UHFFFAOYSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-ethyl-4-methylbenzoic acid
CID 19886963
4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
CID 18476060
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[(5-chloro-2-methylphenyl)methyl]benzoate
CID 142860305
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid?
The IUPAC name of 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid (CID 20510711) is 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid is COC(=O)c1ccc(Cc2cc(C)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid?
The InChIKey is KLSBSZZINDEVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-11-3-8-15(16(18)19)14(9-11)10-12-4-6-13(7-5-12)17(20)21-2/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid?
2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid is sourced from PubChem (CID 20510711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).