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

C24H27ClN2O3 — CID 69212130

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

4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide (PubChem CID 69212130) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide
• PubChem CID: 69212130
• Molecular Formula: C24H27ClN2O3
• Molecular Weight: 426.94 g/mol
• Exact Mass: 426.17
• IUPAC Name: 4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide
• SMILES: COc1ccc2c(c1)/C(=C/C(=O)c1cccc(NC(=O)CCCCl)c1)NC(C)(C)C2
• InChI: InChI=1S/C24H27ClN2O3/c1-24(2)15-17-9-10-19(30-3)13-20(17)21(27-24)14-22(28)16-6-4-7-18(12-16)26-23(29)8-5-11-25/h4,6-7,9-10,12-14,27H,5,8,11,15H2,1-3H3,(H,26,29)/b21-14-
• InChIKey: OGVOEFAHAFJGBS-STZFKDTASA-N
• XLogP: 4.80
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.94
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide (CID 69212130) is 4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide.

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

The canonical SMILES for 4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide is COc1ccc2c(c1)/C(=C/C(=O)c1cccc(NC(=O)CCCCl)c1)NC(C)(C)C2.

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

The InChIKey is OGVOEFAHAFJGBS-STZFKDTASA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-24(2)15-17-9-10-19(30-3)13-20(17)21(27-24)14-22(28)16-6-4-7-18(12-16)26-23(29)8-5-11-25/h4,6-7,9-10,12-14,27H,5,8,11,15H2,1-3H3,(H,26,29)/b21-14-.

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

4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide has a molecular weight of 426.94 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide is sourced from PubChem (CID 69212130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).