benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate

C18H17NO3 — CID 24978272

IUPACbenzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
SMILESCC(=O)/C(=C\c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO3/c1-14(20)17(12-15-8-4-2-5-9-15)19-18(21)22-13-16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,19,21)/b17-12+
InChIKeyGGRGICYWJXQFDX-SFQUDFHCSA-N
MW295.34 g/mol
LogP3.54
Rot. Bonds5

About benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate

benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate (PubChem CID 24978272) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
PubChem CID24978272
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namebenzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
SMILESCC(=O)/C(=C\c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO3/c1-14(20)17(12-15-8-4-2-5-9-15)19-18(21)22-13-16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,19,21)/b17-12+
InChIKeyGGRGICYWJXQFDX-SFQUDFHCSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
CID 22329418
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
(E)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606579
(Z)-2-(phenylmethoxycarbonylamino)-3-thiophen-3-ylprop-2-enoic acid
CID 68606576
ethyl (Z)-4-(3-methylphenyl)-2-oxo-3-(phenylmethoxycarbonylamino)but-3-enoate
CID 177414486
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl N-[(Z)-1-phenylprop-1-enyl]carbamate
CID 44603837
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate (CID 24978272) is benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate is CC(=O)/C(=C\c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate?
The InChIKey is GGRGICYWJXQFDX-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H17NO3/c1-14(20)17(12-15-8-4-2-5-9-15)19-18(21)22-13-16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,19,21)/b17-12+.
What are the key properties of benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate?
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate is sourced from PubChem (CID 24978272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).