[(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate

C18H15NO4 — CID 102207394

IUPAC[(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate
SMILESC/C(=C\OC(=O)c1ccccc1)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H15NO4/c1-13(12-23-18(22)15-10-6-3-7-11-15)16(20)19-17(21)14-8-4-2-5-9-14/h2-12H,1H3,(H,19,20,21)/b13-12+
InChIKeyBSMQADFQQJOJFH-OUKQBFOZSA-N
MW309.32 g/mol
LogP2.70
Rot. Bonds4

About [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate

[(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate (PubChem CID 102207394) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate.

Molecular Properties

Compound Name[(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate
PubChem CID102207394
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name[(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate
SMILESC/C(=C\OC(=O)c1ccccc1)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C18H15NO4/c1-13(12-23-18(22)15-10-6-3-7-11-15)16(20)19-17(21)14-8-4-2-5-9-14/h2-12H,1H3,(H,19,20,21)/b13-12+
InChIKeyBSMQADFQQJOJFH-OUKQBFOZSA-N
XLogP2.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzamidoethyl Benzoate
CID 5131781
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
Benzyl 2-benzoyl-2-tert-butylhydrazinecarboxylate
CID 682784
methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
CID 2095769
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
N-(4-phenylmethoxybut-2-ynyl)benzamide
CID 5461831
4-methyl-N-(4-methyl-2-oxo-6-phenyl-2H-pyran-3-yl)benzenecarboxamide
CID 1484456
2-[(4-Fluorobenzoyl)amino]ethyl 4-fluorobenzoate
CID 22310468
Ethyl 3-[(4-methylbenzoyl)amino]-2-oxo-6-phenyl-2H-pyran-5-carboxylate
CID 1483054
Ethyl 3-benzamido-2-oxo-6-phenyl-2H-pyran-5-carboxylate
CID 2763609
3-(3-Carbamoyl-phenyl)-acrylic acid benzyl ester
CID 10540769

Frequently Asked Questions

What is the IUPAC name of [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate?
The IUPAC name of [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate (CID 102207394) is [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate.
What is the SMILES notation for [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate?
The canonical SMILES for [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate is C/C(=C\OC(=O)c1ccccc1)C(=O)NC(=O)c1ccccc1.
What is the InChIKey of [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate?
The InChIKey is BSMQADFQQJOJFH-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H15NO4/c1-13(12-23-18(22)15-10-6-3-7-11-15)16(20)19-17(21)14-8-4-2-5-9-14/h2-12H,1H3,(H,19,20,21)/b13-12+.
What are the key properties of [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate?
[(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate has a molecular weight of 309.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-benzamido-2-methyl-3-oxoprop-1-enyl] benzoate is sourced from PubChem (CID 102207394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).