4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid

C20H18ClN3O6 — CID 2280724

IUPAC4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H18ClN3O6/c21-16-8-2-1-7-15(16)19(27)23-17(20(28)22-10-4-9-18(25)26)12-13-5-3-6-14(11-13)24(29)30/h1-3,5-8,11-12H,4,9-10H2,(H,22,28)(H,23,27)(H,25,26)/b17-12+
InChIKeyMVFGPPNHDKXDKC-SFQUDFHCSA-N
MW431.83 g/mol
LogP3.00
Rot. Bonds9

About 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid

4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 2280724) has the molecular formula C20H18ClN3O6 and a molecular weight of 431.83 g/mol. Its IUPAC name is 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID2280724
Molecular FormulaC20H18ClN3O6
Molecular Weight431.83 g/mol
Exact Mass431.09
IUPAC Name4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C20H18ClN3O6/c21-16-8-2-1-7-15(16)19(27)23-17(20(28)22-10-4-9-18(25)26)12-13-5-3-6-14(11-13)24(29)30/h1-3,5-8,11-12H,4,9-10H2,(H,22,28)(H,23,27)(H,25,26)/b17-12+
InChIKeyMVFGPPNHDKXDKC-SFQUDFHCSA-N
XLogP3.00
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.00
H-Bond Donors ≤ 53
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 2896861
(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
CID 6153397
2-chloro-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5143889
N-[3-(butylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]naphthalene-1-carboxamide
CID 2933649
2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 5058157
2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 3128994
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
N-[3-(ethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3754014
2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926247
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate
CID 2281559

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid (CID 2280724) is 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid is O=C(O)CCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is MVFGPPNHDKXDKC-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18ClN3O6/c21-16-8-2-1-7-15(16)19(27)23-17(20(28)22-10-4-9-18(25)26)12-13-5-3-6-14(11-13)24(29)30/h1-3,5-8,11-12H,4,9-10H2,(H,22,28)(H,23,27)(H,25,26)/b17-12+.
What are the key properties of 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid?
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 431.83 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 2280724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).