2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C28H27Br2ClN4O4 — CID 5190656

About 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5190656) has the molecular formula C28H27Br2ClN4O4 and a molecular weight of 678.81 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 5190656
• Molecular Formula: C28H27Br2ClN4O4
• Molecular Weight: 678.81 g/mol
• Exact Mass: 676.01
• IUPAC Name: 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2c(O)c(OC)cc(Br)c2Br)cc1
• InChI: InChI=1S/C28H27Br2ClN4O4/c1-4-35(5-2)18-12-10-17(11-13-18)14-23(33-27(37)19-8-6-7-9-22(19)31)28(38)34-32-16-20-25(30)21(29)15-24(39-3)26(20)36/h6-16,36H,4-5H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: DFVNHPGNPMSIDX-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	6.35
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 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 5190656) is 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc2c(O)c(OC)cc(Br)c2Br)cc1.

What is the InChIKey of 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DFVNHPGNPMSIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Br2ClN4O4/c1-4-35(5-2)18-12-10-17(11-13-18)14-23(33-27(37)19-8-6-7-9-22(19)31)28(38)34-32-16-20-25(30)21(29)15-24(39-3)26(20)36/h6-16,36H,4-5H2,1-3H3,(H,33,37)(H,34,38).

What are the key properties of 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 678.81 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5190656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).