4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate

C18H16ClN2O5- — CID 2281559

IUPAC4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate
SMILESO=C([O-])CCCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O5/c19-14-7-2-1-6-13(14)17(24)21-15(11-12-5-4-10-26-12)18(25)20-9-3-8-16(22)23/h1-2,4-7,10-11H,3,8-9H2,(H,20,25)(H,21,24)(H,22,23)/p-1/b15-11+
InChIKeyBNRYRSDHLOTUQX-RVDMUPIBSA-M
MW375.79 g/mol
LogP1.35
Rot. Bonds8

About 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate

4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate (PubChem CID 2281559) has the molecular formula C18H16ClN2O5- and a molecular weight of 375.79 g/mol. Its IUPAC name is 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Name4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate
PubChem CID2281559
Molecular FormulaC18H16ClN2O5-
Molecular Weight375.79 g/mol
Exact Mass375.08
IUPAC Name4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate
SMILESO=C([O-])CCCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O5/c19-14-7-2-1-6-13(14)17(24)21-15(11-12-5-4-10-26-12)18(25)20-9-3-8-16(22)23/h1-2,4-7,10-11H,3,8-9H2,(H,20,25)(H,21,24)(H,22,23)/p-1/b15-11+
InChIKeyBNRYRSDHLOTUQX-RVDMUPIBSA-M
XLogP1.35
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.79
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate 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

6-[[(E)-3-(furan-2-yl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]hexanoate
CID 7493238
2-chloro-N-[(Z)-1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 57382767
4-[(2-chlorobenzoyl)amino]butanoate
CID 7024884
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(3-phenylpropylamino)prop-1-en-2-yl]benzamide
CID 86942198
N-[1-(furan-2-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-2-iodobenzamide
CID 2925240
N-[1-(furan-2-yl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873413
2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 3128994
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
N-[(Z)-1-(furan-2-yl)-3-(4-methylpentylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 86942346
3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
CID 7258827
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-phenoxyethylamino)prop-1-en-2-yl]-2-methylbenzamide
CID 100543952
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 2280724

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate?
The IUPAC name of 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate (CID 2281559) is 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate.
What is the SMILES notation for 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate?
The canonical SMILES for 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate is O=C([O-])CCCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate?
The InChIKey is BNRYRSDHLOTUQX-RVDMUPIBSA-M. The full InChI is InChI=1S/C18H17ClN2O5/c19-14-7-2-1-6-13(14)17(24)21-15(11-12-5-4-10-26-12)18(25)20-9-3-8-16(22)23/h1-2,4-7,10-11H,3,8-9H2,(H,20,25)(H,21,24)(H,22,23)/p-1/b15-11+.
What are the key properties of 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate?
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate has a molecular weight of 375.79 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 2281559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).