2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid

C18H16O3 — CID 22151877

IUPAC2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid
SMILESC=C(c1ccccc1C(=O)O)c1ccccc1C(C)C=O
InChIInChI=1S/C18H16O3/c1-12(11-19)14-7-3-4-8-15(14)13(2)16-9-5-6-10-17(16)18(20)21/h3-12H,2H2,1H3,(H,20,21)
InChIKeyAURDVMNRGNAVMJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.75
Rot. Bonds5

About 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid

2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid (PubChem CID 22151877) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid
PubChem CID22151877
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid
SMILESC=C(c1ccccc1C(=O)O)c1ccccc1C(C)C=O
InChIInChI=1S/C18H16O3/c1-12(11-19)14-7-3-4-8-15(14)13(2)16-9-5-6-10-17(16)18(20)21/h3-12H,2H2,1H3,(H,20,21)
InChIKeyAURDVMNRGNAVMJ-UHFFFAOYSA-N
XLogP3.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 159829564
formaldehyde;phthalic acid
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2-(1-hydroxyethenyl)benzoic acid
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2-chlorooxybenzoic acid;dimethyl carbonate
CID 174925399
phthalic acid;propanal
CID 160555514
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
bis(2-methylprop-2-enamide);phthalic acid
CID 161166045
CID 174469049
CID 174469049
2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid
CID 118860081

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid?
The IUPAC name of 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid (CID 22151877) is 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid is C=C(c1ccccc1C(=O)O)c1ccccc1C(C)C=O.
What is the InChIKey of 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid?
The InChIKey is AURDVMNRGNAVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-12(11-19)14-7-3-4-8-15(14)13(2)16-9-5-6-10-17(16)18(20)21/h3-12H,2H2,1H3,(H,20,21).
What are the key properties of 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid?
2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-oxopropan-2-yl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 22151877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).