2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide

C22H14Cl2N2O4 — CID 42992343

IUPAC2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESO=C(/C=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14Cl2N2O4/c23-18-7-2-1-6-17(18)22(28)25-16-5-3-4-14(12-16)8-11-21(27)15-9-10-19(24)20(13-15)26(29)30/h1-13H,(H,25,28)/b11-8+
InChIKeyPKJWLARUDJBWDB-DHZHZOJOSA-N
MW441.27 g/mol
LogP6.05
Rot. Bonds6

About 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 42992343) has the molecular formula C22H14Cl2N2O4 and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
PubChem CID42992343
Molecular FormulaC22H14Cl2N2O4
Molecular Weight441.27 g/mol
Exact Mass440.03
IUPAC Name2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESO=C(/C=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14Cl2N2O4/c23-18-7-2-1-6-17(18)22(28)25-16-5-3-4-14(12-16)8-11-21(27)15-9-10-19(24)20(13-15)26(29)30/h1-13H,(H,25,28)/b11-8+
InChIKeyPKJWLARUDJBWDB-DHZHZOJOSA-N
XLogP6.05
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

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3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide (CID 42992343) is 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide is O=C(/C=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide?
The InChIKey is PKJWLARUDJBWDB-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4/c23-18-7-2-1-6-17(18)22(28)25-16-5-3-4-14(12-16)8-11-21(27)15-9-10-19(24)20(13-15)26(29)30/h1-13H,(H,25,28)/b11-8+.
What are the key properties of 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 441.27 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 42992343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).