2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid

C18H16O4 — CID 146222732

IUPAC2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)c(Cc2ccccc2)c1
InChIInChI=1S/C18H16O4/c1-12(2)18(21)22-15-8-9-16(17(19)20)14(11-15)10-13-6-4-3-5-7-13/h3-9,11H,1,10H2,2H3,(H,19,20)
InChIKeyYCUUWAIOBSMFJE-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.46
Rot. Bonds5

About 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid

2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid (PubChem CID 146222732) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid.

Molecular Properties

Compound Name2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid
PubChem CID146222732
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)c(Cc2ccccc2)c1
InChIInChI=1S/C18H16O4/c1-12(2)18(21)22-15-8-9-16(17(19)20)14(11-15)10-13-6-4-3-5-7-13/h3-9,11H,1,10H2,2H3,(H,19,20)
InChIKeyYCUUWAIOBSMFJE-UHFFFAOYSA-N
XLogP3.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
CID 154260314
4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
CID 70445010
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
CID 118071852
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
2-benzyl-4-fluorobenzoic acid
CID 68960960
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
(3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid
CID 21189086
1-(2,4-dibenzylphenyl)ethanone
CID 70182248
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
2-benzyl-4-cyanobenzoic acid
CID 174901018

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid?
The IUPAC name of 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid (CID 146222732) is 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid.
What is the SMILES notation for 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid?
The canonical SMILES for 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid is C=C(C)C(=O)Oc1ccc(C(=O)O)c(Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid?
The InChIKey is YCUUWAIOBSMFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-12(2)18(21)22-15-8-9-16(17(19)20)14(11-15)10-13-6-4-3-5-7-13/h3-9,11H,1,10H2,2H3,(H,19,20).
What are the key properties of 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid?
2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid is sourced from PubChem (CID 146222732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).