benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate

C17H15NO3 — CID 10540769

IUPACbenzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
SMILESNC(=O)c1cccc(/C=C/C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H15NO3/c18-17(20)15-8-4-7-13(11-15)9-10-16(19)21-12-14-5-2-1-3-6-14/h1-11H,12H2,(H2,18,20)/b10-9+
InChIKeyJYTRPJPCPNQBEY-MDZDMXLPSA-N
MW281.31 g/mol
LogP2.54
Rot. Bonds5

About benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate

benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate (PubChem CID 10540769) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
PubChem CID10540769
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namebenzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
SMILESNC(=O)c1cccc(/C=C/C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H15NO3/c18-17(20)15-8-4-7-13(11-15)9-10-16(19)21-12-14-5-2-1-3-6-14/h1-11H,12H2,(H2,18,20)/b10-9+
InChIKeyJYTRPJPCPNQBEY-MDZDMXLPSA-N
XLogP2.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cinnamyl benzoate
CID 5705112
2-benzamidoethyl Benzoate
CID 5131781
N-Benzoyl-O-benzylhydroxylamine
CID 252925
3-(4-Carbamoylphenyl)benzoic acid
CID 126484502
m-Toluic anhydride
CID 253301
Ethyl 4-(aminomethyl)benzoate
CID 436161
3-methyl-N-[(4-methylbenzyl)oxy]benzamide
CID 19582487
3-Oxiranylbenzamide
CID 45084012
Dibenzhydroxamic acid
CID 94873
(3-Methylphenyl)methyl benzoate
CID 347940
Benzyl 3-methylbenzoate
CID 226951
3-Phenylprop-2-en-1-yl benzoate
CID 316771

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate?
The IUPAC name of benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate (CID 10540769) is benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate?
The canonical SMILES for benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate is NC(=O)c1cccc(/C=C/C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate?
The InChIKey is JYTRPJPCPNQBEY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15NO3/c18-17(20)15-8-4-7-13(11-15)9-10-16(19)21-12-14-5-2-1-3-6-14/h1-11H,12H2,(H2,18,20)/b10-9+.
What are the key properties of benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate?
benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate has a molecular weight of 281.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(3-carbamoylphenyl)prop-2-enoate is sourced from PubChem (CID 10540769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).