3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid

C18H16O4 — CID 139716738

IUPAC3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid
SMILESCC(=O)Oc1ccccc1C=C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H16O4/c1-13(19)22-17-10-6-5-9-15(17)12-16(18(20)21)11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyMGRGDCFVTXFBBO-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.32
Rot. Bonds5

About 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid

3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid (PubChem CID 139716738) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid
PubChem CID139716738
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid
SMILESCC(=O)Oc1ccccc1C=C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H16O4/c1-13(19)22-17-10-6-5-9-15(17)12-16(18(20)21)11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyMGRGDCFVTXFBBO-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

benzene;(2-ethenylphenyl) acetate
CID 175577038
2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid
CID 77271296
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
[2-(aminomethyl)phenyl] acetate;oxalic acid
CID 70035962
2-acetyloxybenzoic acid;1-phenylbutan-2-one
CID 174706328
(E)-3-benzylpent-3-en-2-one
CID 10821122
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid
CID 141149836
[2-(tert-butyliminomethyl)phenyl] acetate
CID 15905761
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid
CID 141149782
methyl (E)-2-benzyl-3-[2-(diazomethyl)phenyl]prop-2-enoate
CID 138982955

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid?
The IUPAC name of 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid (CID 139716738) is 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid.
What is the SMILES notation for 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid?
The canonical SMILES for 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid is CC(=O)Oc1ccccc1C=C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid?
The InChIKey is MGRGDCFVTXFBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-13(19)22-17-10-6-5-9-15(17)12-16(18(20)21)11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,20,21).
What are the key properties of 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid?
3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid is sourced from PubChem (CID 139716738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).