ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate

C18H17NO3 — CID 123146032

IUPACethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccccc1C=CC(=O)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-22-18(21)19-16-11-7-6-8-14(16)12-13-17(20)15-9-4-3-5-10-15/h3-13H,2H2,1H3,(H,19,21)
InChIKeyJTADXUQZILTMGQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.15
Rot. Bonds5

About ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate

ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate (PubChem CID 123146032) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate
PubChem CID123146032
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Nameethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccccc1C=CC(=O)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-22-18(21)19-16-11-7-6-8-14(16)12-13-17(20)15-9-4-3-5-10-15/h3-13H,2H2,1H3,(H,19,21)
InChIKeyJTADXUQZILTMGQ-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl N-[2-(3-oxo-3-phenylprop-1-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

ethyl N-[2-oxo-5-[(E)-3-oxo-3-phenylprop-1-enyl]-1H-pyridin-4-yl]carbamate
CID 67092758
ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate
CID 54598171
ethyl N-[5-hydroxy-2-(3-oxo-3-phenylprop-1-enyl)-3-pyridinyl]carbamate
CID 67092737
[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamodithioic acid
CID 174939442
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127
ethyl 3-[2-(dimethylcarbamoylamino)phenyl]prop-2-enoate
CID 175393232
ethyl N-(2-anilinophenyl)carbamate
CID 12930175
ethyl N-[2-(diethylaminomethyl)phenyl]carbamate
CID 61215408
(2-but-1-enylphenyl)carbamic acid
CID 163942827
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
ethyl 4-(2-acetamidophenyl)but-3-enoate
CID 170796592
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate?
The IUPAC name of ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate (CID 123146032) is ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate is CCOC(=O)Nc1ccccc1C=CC(=O)c1ccccc1.
What is the InChIKey of ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate?
The InChIKey is JTADXUQZILTMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-22-18(21)19-16-11-7-6-8-14(16)12-13-17(20)15-9-4-3-5-10-15/h3-13H,2H2,1H3,(H,19,21).
What are the key properties of ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate?
ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]carbamate is sourced from PubChem (CID 123146032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).