2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C29H31ClN4O4 — CID 6073997

About 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6073997) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 6073997
• Molecular Formula: C29H31ClN4O4
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N/N=C\c2cccc(OC)c2OC)cc1
• InChI: InChI=1S/C29H31ClN4O4/c1-5-34(6-2)22-16-14-20(15-17-22)18-25(32-28(35)23-11-7-8-12-24(23)30)29(36)33-31-19-21-10-9-13-26(37-3)27(21)38-4/h7-19H,5-6H2,1-4H3,(H,32,35)(H,33,36)/b25-18+,31-19-
• InChIKey: LODWWOCRQHVHPM-VTFWDGSXSA-N
• XLogP: 5.12
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 6073997) is 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)N/N=C\c2cccc(OC)c2OC)cc1.

What is the InChIKey of 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LODWWOCRQHVHPM-VTFWDGSXSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-5-34(6-2)22-16-14-20(15-17-22)18-25(32-28(35)23-11-7-8-12-24(23)30)29(36)33-31-19-21-10-9-13-26(37-3)27(21)38-4/h7-19H,5-6H2,1-4H3,(H,32,35)(H,33,36)/b25-18+,31-19-.

What are the key properties of 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 535.04 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6073997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).