4-benzyl-2-ethenyl-3-methylbenzoic acid

C17H16O2 — CID 70211057

IUPAC4-benzyl-2-ethenyl-3-methylbenzoic acid
SMILESC=Cc1c(C(=O)O)ccc(Cc2ccccc2)c1C
InChIInChI=1S/C17H16O2/c1-3-15-12(2)14(9-10-16(15)17(18)19)11-13-7-5-4-6-8-13/h3-10H,1,11H2,2H3,(H,18,19)
InChIKeyOANKKQKJLLXMRX-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.93
Rot. Bonds4

About 4-benzyl-2-ethenyl-3-methylbenzoic acid

4-benzyl-2-ethenyl-3-methylbenzoic acid (PubChem CID 70211057) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-benzyl-2-ethenyl-3-methylbenzoic acid.

Molecular Properties

Compound Name4-benzyl-2-ethenyl-3-methylbenzoic acid
PubChem CID70211057
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name4-benzyl-2-ethenyl-3-methylbenzoic acid
SMILESC=Cc1c(C(=O)O)ccc(Cc2ccccc2)c1C
InChIInChI=1S/C17H16O2/c1-3-15-12(2)14(9-10-16(15)17(18)19)11-13-7-5-4-6-8-13/h3-10H,1,11H2,2H3,(H,18,19)
InChIKeyOANKKQKJLLXMRX-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572
1-benzyl-2-ethenyl-3-methylbenzene
CID 140517304
2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980
3-benzyl-4-prop-2-enylphthalic acid
CID 66633539
1-benzyl-4-ethenyl-2-ethylbenzene
CID 22639192
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
4-benzyl-2-methylbenzene-1,3-dicarboxylic acid;1-methylpiperazine
CID 174743515
3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
2-benzoyl-3-benzyl-4-ethenylbenzoic acid
CID 68789435
3-benzyl-4-methyl-5-propanoylbenzoic acid
CID 101451110
2-benzyl-3-methyl-4-nitrobenzoic acid
CID 22321881

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-ethenyl-3-methylbenzoic acid?
The IUPAC name of 4-benzyl-2-ethenyl-3-methylbenzoic acid (CID 70211057) is 4-benzyl-2-ethenyl-3-methylbenzoic acid.
What is the SMILES notation for 4-benzyl-2-ethenyl-3-methylbenzoic acid?
The canonical SMILES for 4-benzyl-2-ethenyl-3-methylbenzoic acid is C=Cc1c(C(=O)O)ccc(Cc2ccccc2)c1C.
What is the InChIKey of 4-benzyl-2-ethenyl-3-methylbenzoic acid?
The InChIKey is OANKKQKJLLXMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-3-15-12(2)14(9-10-16(15)17(18)19)11-13-7-5-4-6-8-13/h3-10H,1,11H2,2H3,(H,18,19).
What are the key properties of 4-benzyl-2-ethenyl-3-methylbenzoic acid?
4-benzyl-2-ethenyl-3-methylbenzoic acid has a molecular weight of 252.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-ethenyl-3-methylbenzoic acid is sourced from PubChem (CID 70211057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).