4-[(2-prop-2-enylphenoxy)methyl]benzoic acid

C17H16O3 — CID 2252771

IUPAC4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
SMILESC=CCc1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16O3/c1-2-5-14-6-3-4-7-16(14)20-12-13-8-10-15(11-9-13)17(18)19/h2-4,6-11H,1,5,12H2,(H,18,19)
InChIKeyFKZJQQFOABZGMD-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.69
Rot. Bonds6

About 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid

4-[(2-prop-2-enylphenoxy)methyl]benzoic acid (PubChem CID 2252771) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
PubChem CID2252771
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
SMILESC=CCc1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16O3/c1-2-5-14-6-3-4-7-16(14)20-12-13-8-10-15(11-9-13)17(18)19/h2-4,6-11H,1,5,12H2,(H,18,19)
InChIKeyFKZJQQFOABZGMD-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 11098989
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294879
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
3-phenylmethoxy-4-prop-2-enylphenol
CID 174520142
N-phenyl-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448799
4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid
CID 21211275
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
phenyl-[4-(2-prop-2-enylphenoxy)phenyl]methanone
CID 68914261
N-(3-phenylmethoxy-4-prop-2-enylphenyl)acetamide
CID 18973919
1-bromo-2-[(2-prop-2-enylphenoxy)methyl]benzene
CID 91655599
4-[[2-(hydroxymethyl)phenoxy]methyl]benzamide
CID 103616898

Frequently Asked Questions

What is the IUPAC name of 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid (CID 2252771) is 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid is C=CCc1ccccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid?
The InChIKey is FKZJQQFOABZGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-5-14-6-3-4-7-16(14)20-12-13-8-10-15(11-9-13)17(18)19/h2-4,6-11H,1,5,12H2,(H,18,19).
What are the key properties of 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid?
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-prop-2-enylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 2252771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).