Ethyl 2-benzoyl-3-phenylacrylate

C18H16O3 — CID 6374940

IUPACethyl (Z)-2-benzoyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\C1=CC=CC=C1)/C(=O)C2=CC=CC=C2
InChIInChI=1S/C18H16O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13-
InChIKeyBHKXLHNAIARBLO-SSZFMOIBSA-N
MW280.30 g/mol
LogP3.90
Rot. Bonds6

About Ethyl 2-benzoyl-3-phenylacrylate

Ethyl 2-benzoyl-3-phenylacrylate (PubChem CID 6374940) has the molecular formula C18H16O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is ethyl (Z)-2-benzoyl-3-phenylprop-2-enoate.

Molecular Properties

Compound NameEthyl 2-benzoyl-3-phenylacrylate
PubChem CID6374940
Molecular FormulaC18H16O3
Molecular Weight280.30 g/mol
Exact Mass280.11
IUPAC Nameethyl (Z)-2-benzoyl-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\C1=CC=CC=C1)/C(=O)C2=CC=CC=C2
InChIInChI=1S/C18H16O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13-
InChIKeyBHKXLHNAIARBLO-SSZFMOIBSA-N
XLogP3.90
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity385

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Benzyl Benzoate
CID 2345
Hexyl benzoate
CID 23235
Phenethyl Benzoate
CID 7194
3-Hexenyl benzoate, (3Z)-
CID 5367706
Ethyl benzoylacetate
CID 7170
3-Phenylpropyl cinnamate
CID 5320530
Di-O-benzoyldiethylene glycol
CID 8437
Propylene glycol dibenzoate
CID 517637
Cinnamyl benzoate
CID 5705112
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Geranyl benzoate
CID 5353011
Amyl Benzoate
CID 16296

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-benzoyl-3-phenylacrylate?
The IUPAC name of Ethyl 2-benzoyl-3-phenylacrylate (CID 6374940) is ethyl (Z)-2-benzoyl-3-phenylprop-2-enoate.
What is the SMILES notation for Ethyl 2-benzoyl-3-phenylacrylate?
The canonical SMILES for Ethyl 2-benzoyl-3-phenylacrylate is CCOC(=O)/C(=C\C1=CC=CC=C1)/C(=O)C2=CC=CC=C2.
What is the InChIKey of Ethyl 2-benzoyl-3-phenylacrylate?
The InChIKey is BHKXLHNAIARBLO-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H16O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13H,2H2,1H3/b16-13-.
What are the key properties of Ethyl 2-benzoyl-3-phenylacrylate?
Ethyl 2-benzoyl-3-phenylacrylate has a molecular weight of 280.30 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-benzoyl-3-phenylacrylate is sourced from PubChem (CID 6374940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).