2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide

C27H24ClN3O5 — CID 69210060

About 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide

2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide (PubChem CID 69210060) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide
• PubChem CID: 69210060
• Molecular Formula: C27H24ClN3O5
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.14
• IUPAC Name: 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c1)NC(C)(C)C2
• InChI: InChI=1S/C27H24ClN3O5/c1-27(2)15-17-7-9-20(36-3)13-22(17)24(30-27)14-25(32)16-5-4-6-18(11-16)29-26(33)21-10-8-19(31(34)35)12-23(21)28/h4-14,30H,15H2,1-3H3,(H,29,33)
• InChIKey: JOIPIGLGUAOKFV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide (CID 69210060) is 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide is COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c1)NC(C)(C)C2.

What is the InChIKey of 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide?

The InChIKey is JOIPIGLGUAOKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-27(2)15-17-7-9-20(36-3)13-22(17)24(30-27)14-25(32)16-5-4-6-18(11-16)29-26(33)21-10-8-19(31(34)35)12-23(21)28/h4-14,30H,15H2,1-3H3,(H,29,33).

What are the key properties of 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide?

2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide has a molecular weight of 505.96 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 69210060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).