[2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate

C18H17NO3 — CID 67135701

IUPAC[2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate
SMILESC=CC(=O)Cc1cccc(OC(N)=O)c1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-15(20)12-14-9-6-10-17(22-18(19)21)16(14)11-13-7-4-3-5-8-13/h2-10H,1,11-12H2,(H2,19,21)
InChIKeyBQUZUINDWGRDOR-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.03
Rot. Bonds6

About [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate

[2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate (PubChem CID 67135701) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate.

Molecular Properties

Compound Name[2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate
PubChem CID67135701
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate
SMILESC=CC(=O)Cc1cccc(OC(N)=O)c1Cc1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-15(20)12-14-9-6-10-17(22-18(19)21)16(14)11-13-7-4-3-5-8-13/h2-10H,1,11-12H2,(H2,19,21)
InChIKeyBQUZUINDWGRDOR-UHFFFAOYSA-N
XLogP3.03
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-benzyl-3-(2-oxobut-3-enyl)phenyl] 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

(2-benzyl-4-fluorophenyl) carbamate
CID 150789163
1,2-dibenzyl-3-(2,3-dibenzylphenoxy)benzene
CID 18332089
1-[2-(aminomethyl)phenyl]but-3-en-2-one
CID 116595964
2-benzylphenol;prop-2-enoic acid
CID 69011009
[2-(3-aminoprop-2-enyl)phenyl] carbamate
CID 69028728
2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167682714
4-(2-benzyl-3-methoxyphenyl)butanoic acid
CID 22324958
2-(2-benzylphenoxy)-2-oxoacetic acid
CID 141025614
2-(2-benzyl-3-methoxyphenoxy)acetamide
CID 174714930
[2-(methylaminomethyl)phenyl] prop-2-enoate
CID 175008557
[2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)
CID 159053286
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate?
The IUPAC name of [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate (CID 67135701) is [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate.
What is the SMILES notation for [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate?
The canonical SMILES for [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate is C=CC(=O)Cc1cccc(OC(N)=O)c1Cc1ccccc1.
What is the InChIKey of [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate?
The InChIKey is BQUZUINDWGRDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-15(20)12-14-9-6-10-17(22-18(19)21)16(14)11-13-7-4-3-5-8-13/h2-10H,1,11-12H2,(H2,19,21).
What are the key properties of [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate?
[2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate has a molecular weight of 295.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate is sourced from PubChem (CID 67135701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).