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

C27H24Cl2N2O3 — CID 69213978

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

3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (PubChem CID 69213978) has the molecular formula C27H24Cl2N2O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
• PubChem CID: 69213978
• Molecular Formula: C27H24Cl2N2O3
• Molecular Weight: 495.41 g/mol
• Exact Mass: 494.12
• IUPAC Name: 3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c1)NC(C)(C)C2
• InChI: InChI=1S/C27H24Cl2N2O3/c1-27(2)15-18-7-9-20(34-3)13-21(18)24(31-27)14-25(32)16-5-4-6-19(11-16)30-26(33)17-8-10-22(28)23(29)12-17/h4-14,31H,15H2,1-3H3,(H,30,33)
• InChIKey: PAWOSEOWXHUVSQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (CID 69213978) is 3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide is COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c1)NC(C)(C)C2.

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

The InChIKey is PAWOSEOWXHUVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3/c1-27(2)15-18-7-9-20(34-3)13-21(18)24(31-27)14-25(32)16-5-4-6-19(11-16)30-26(33)17-8-10-22(28)23(29)12-17/h4-14,31H,15H2,1-3H3,(H,30,33).

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

3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide has a molecular weight of 495.41 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide is sourced from PubChem (CID 69213978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).