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

C27H26ClN5O5 — CID 4541540

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

2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4541540) has the molecular formula C27H26ClN5O5 and a molecular weight of 535.99 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 4541540
• Molecular Formula: C27H26ClN5O5
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2cc(O)ccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H26ClN5O5/c1-3-32(4-2)20-11-9-18(10-12-20)15-24(30-26(35)22-7-5-6-8-23(22)28)27(36)31-29-17-19-16-21(34)13-14-25(19)33(37)38/h5-17,34H,3-4H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: KDARWZWLQXJBKT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 137.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 4541540) is 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2cc(O)ccc2[N+](=O)[O-])cc1.

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

The InChIKey is KDARWZWLQXJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5/c1-3-32(4-2)20-11-9-18(10-12-20)15-24(30-26(35)22-7-5-6-8-23(22)28)27(36)31-29-17-19-16-21(34)13-14-25(19)33(37)38/h5-17,34H,3-4H2,1-2H3,(H,30,35)(H,31,36).

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

2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 535.99 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[4-(diethylamino)phenyl]-3-[2-[(5-hydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4541540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).