N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C30H24ClN3O3 — CID 129439642

About N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 129439642) has the molecular formula C30H24ClN3O3 and a molecular weight of 509.99 g/mol. Its IUPAC name is N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• PubChem CID: 129439642
• Molecular Formula: C30H24ClN3O3
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.15
• IUPAC Name: N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• SMILES: Cc1ccc(-c2ccc(C=NNC(=O)/C(=C/C=C\c3ccccc3)NC(=O)c3ccccc3)o2)cc1Cl
• InChI: InChI=1S/C30H24ClN3O3/c1-21-15-16-24(19-26(21)31)28-18-17-25(37-28)20-32-34-30(36)27(14-8-11-22-9-4-2-5-10-22)33-29(35)23-12-6-3-7-13-23/h2-20H,1H3,(H,33,35)(H,34,36)/b11-8-,27-14-,32-20?
• InChIKey: NQFDAHBUFPMQPN-DDQBTNHTSA-N
• XLogP: 6.39
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The IUPAC name of N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 129439642) is N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

What is the SMILES notation for N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The canonical SMILES for N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is Cc1ccc(-c2ccc(C=NNC(=O)/C(=C/C=C\c3ccccc3)NC(=O)c3ccccc3)o2)cc1Cl.

What is the InChIKey of N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The InChIKey is NQFDAHBUFPMQPN-DDQBTNHTSA-N. The full InChI is InChI=1S/C30H24ClN3O3/c1-21-15-16-24(19-26(21)31)28-18-17-25(37-28)20-32-34-30(36)27(14-8-11-22-9-4-2-5-10-22)33-29(35)23-12-6-3-7-13-23/h2-20H,1H3,(H,33,35)(H,34,36)/b11-8-,27-14-,32-20?.

What are the key properties of N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 509.99 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z,4Z)-1-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 129439642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).