diethyl 3-(3-chloroanilino)pent-2-enedioate

C15H18ClNO4 — CID 66657591

IUPACdiethyl 3-(3-chloroanilino)pent-2-enedioate
SMILESCCOC(=O)C=C(CC(=O)OCC)Nc1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO4/c1-3-20-14(18)9-13(10-15(19)21-4-2)17-12-7-5-6-11(16)8-12/h5-9,17H,3-4,10H2,1-2H3
InChIKeyAJEOENSDZSDFBY-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.15
Rot. Bonds7

About diethyl 3-(3-chloroanilino)pent-2-enedioate

diethyl 3-(3-chloroanilino)pent-2-enedioate (PubChem CID 66657591) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is diethyl 3-(3-chloroanilino)pent-2-enedioate.

Molecular Properties

Compound Namediethyl 3-(3-chloroanilino)pent-2-enedioate
PubChem CID66657591
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Namediethyl 3-(3-chloroanilino)pent-2-enedioate
SMILESCCOC(=O)C=C(CC(=O)OCC)Nc1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO4/c1-3-20-14(18)9-13(10-15(19)21-4-2)17-12-7-5-6-11(16)8-12/h5-9,17H,3-4,10H2,1-2H3
InChIKeyAJEOENSDZSDFBY-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 3-(3-chloroanilino)pent-2-enedioate 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 2-(3-chloroanilino)prop-2-enoate
CID 150837034
ethyl 3-[[3-(3-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62013389
ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
ethyl (3-chlorophenyl)carbamothioylsulfanylformate
CID 3032749
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
diethyl (Z)-3-(methylamino)pent-2-enedioate
CID 5372676
(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
CID 119262061
ethyl 3-anilino-5-phenylpent-2-enoate
CID 174917860
2-amino-N-(3-chlorophenyl)-2-ethylbutanamide
CID 79809226
methyl N-(3-chlorophenyl)carbamate
CID 16529
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(3-chloroanilino)pent-2-enedioate?
The IUPAC name of diethyl 3-(3-chloroanilino)pent-2-enedioate (CID 66657591) is diethyl 3-(3-chloroanilino)pent-2-enedioate.
What is the SMILES notation for diethyl 3-(3-chloroanilino)pent-2-enedioate?
The canonical SMILES for diethyl 3-(3-chloroanilino)pent-2-enedioate is CCOC(=O)C=C(CC(=O)OCC)Nc1cccc(Cl)c1.
What is the InChIKey of diethyl 3-(3-chloroanilino)pent-2-enedioate?
The InChIKey is AJEOENSDZSDFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-3-20-14(18)9-13(10-15(19)21-4-2)17-12-7-5-6-11(16)8-12/h5-9,17H,3-4,10H2,1-2H3.
What are the key properties of diethyl 3-(3-chloroanilino)pent-2-enedioate?
diethyl 3-(3-chloroanilino)pent-2-enedioate has a molecular weight of 311.77 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(3-chloroanilino)pent-2-enedioate is sourced from PubChem (CID 66657591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).