3-phenylprop-2-enyl 4-formylbenzoate

C17H14O3 — CID 163212040

IUPAC3-phenylprop-2-enyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC=Cc2ccccc2)cc1
InChIInChI=1S/C17H14O3/c18-13-15-8-10-16(11-9-15)17(19)20-12-4-7-14-5-2-1-3-6-14/h1-11,13H,12H2
InChIKeyANFXUIWJJXJVFV-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.37
Rot. Bonds5

About 3-phenylprop-2-enyl 4-formylbenzoate

3-phenylprop-2-enyl 4-formylbenzoate (PubChem CID 163212040) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 4-formylbenzoate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 4-formylbenzoate
PubChem CID163212040
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name3-phenylprop-2-enyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC=Cc2ccccc2)cc1
InChIInChI=1S/C17H14O3/c18-13-15-8-10-16(11-9-15)17(19)20-12-4-7-14-5-2-1-3-6-14/h1-11,13H,12H2
InChIKeyANFXUIWJJXJVFV-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
[(Z)-3-phenylprop-2-enyl] 6-oxo-1H-pyridine-3-carboxylate
CID 94144590
3-phenylprop-2-enyl 4-(1,3-dithiolan-2-yl)benzoate
CID 78535520
[(E)-3-phenylprop-2-enyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680002
3-phenylprop-2-enyl 3-bromobenzoate
CID 4616313
[(E)-3-phenylprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664651
[(E)-3-phenylprop-2-enyl] 1,3-benzodioxole-5-carboxylate
CID 8012668
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204640

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 4-formylbenzoate?
The IUPAC name of 3-phenylprop-2-enyl 4-formylbenzoate (CID 163212040) is 3-phenylprop-2-enyl 4-formylbenzoate.
What is the SMILES notation for 3-phenylprop-2-enyl 4-formylbenzoate?
The canonical SMILES for 3-phenylprop-2-enyl 4-formylbenzoate is O=Cc1ccc(C(=O)OCC=Cc2ccccc2)cc1.
What is the InChIKey of 3-phenylprop-2-enyl 4-formylbenzoate?
The InChIKey is ANFXUIWJJXJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c18-13-15-8-10-16(11-9-15)17(19)20-12-4-7-14-5-2-1-3-6-14/h1-11,13H,12H2.
What are the key properties of 3-phenylprop-2-enyl 4-formylbenzoate?
3-phenylprop-2-enyl 4-formylbenzoate has a molecular weight of 266.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 4-formylbenzoate is sourced from PubChem (CID 163212040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).