N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C28H29ClN4O4 — CID 171985581

About N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 171985581) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 171985581
• Molecular Formula: C28H29ClN4O4
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(Cl)cc(OC)c2O)cc1
• InChI: InChI=1S/C28H29ClN4O4/c1-4-33(5-2)23-13-11-19(12-14-23)15-24(31-27(35)20-9-7-6-8-10-20)28(36)32-30-18-21-16-22(29)17-25(37-3)26(21)34/h6-18,34H,4-5H2,1-3H3,(H,31,35)(H,32,36)/b24-15+,30-18+
• InChIKey: LGRSQAPWGZJIGQ-SIZVMNFUSA-N
• XLogP: 4.82
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 171985581) is N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(Cl)cc(OC)c2O)cc1.

What is the InChIKey of N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LGRSQAPWGZJIGQ-SIZVMNFUSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-4-33(5-2)23-13-11-19(12-14-23)15-24(31-27(35)20-9-7-6-8-10-20)28(36)32-30-18-21-16-22(29)17-25(37-3)26(21)34/h6-18,34H,4-5H2,1-3H3,(H,31,35)(H,32,36)/b24-15+,30-18+.

What are the key properties of N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 521.02 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[(2E)-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 171985581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).