ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate

C22H19NO3 — CID 126182646

IUPACethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C22H19NO3/c1-2-26-22(25)17-10-12-18(13-11-17)23-15-14-21(24)20-9-5-7-16-6-3-4-8-19(16)20/h3-15,23H,2H2,1H3/b15-14+
InChIKeyLSYLLSIDSAGKGO-CCEZHUSRSA-N
MW345.40 g/mol
LogP4.82
Rot. Bonds6

About ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate

ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 126182646) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate
PubChem CID126182646
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Nameethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C22H19NO3/c1-2-26-22(25)17-10-12-18(13-11-17)23-15-14-21(24)20-9-5-7-16-6-3-4-8-19(16)20/h3-15,23H,2H2,1H3/b15-14+
InChIKeyLSYLLSIDSAGKGO-CCEZHUSRSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate 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 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
CID 39388469
(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126185289
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid
CID 126186117
(E)-3-(3-fluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126184239
ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 39346398
(E)-3-[3-[(1R)-1-hydroxyethyl]anilino]-1-naphthalen-1-ylprop-2-en-1-one
CID 126187703
(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126186705
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
(Z)-3-(tert-butylamino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582610
(Z)-3-(2-chloroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate (CID 126182646) is ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is LSYLLSIDSAGKGO-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H19NO3/c1-2-26-22(25)17-10-12-18(13-11-17)23-15-14-21(24)20-9-5-7-16-6-3-4-8-19(16)20/h3-15,23H,2H2,1H3/b15-14+.
What are the key properties of ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate?
ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 345.40 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 126182646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).