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

C29H30N2O4 — CID 69214746

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

4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (PubChem CID 69214746) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
• PubChem CID: 69214746
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: 4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
• SMILES: CCOc1ccc(C(=O)Nc2cccc(C(=O)/C=C3\NC(C)(C)Cc4ccc(OC)cc43)c2)cc1
• InChI: InChI=1S/C29H30N2O4/c1-5-35-23-12-9-19(10-13-23)28(33)30-22-8-6-7-20(15-22)27(32)17-26-25-16-24(34-4)14-11-21(25)18-29(2,3)31-26/h6-17,31H,5,18H2,1-4H3,(H,30,33)/b26-17-
• InChIKey: UGWVJKPGELGHKP-ONUIUJJFSA-N
• XLogP: 5.49
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (CID 69214746) is 4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.

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

The canonical SMILES for 4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide is CCOc1ccc(C(=O)Nc2cccc(C(=O)/C=C3\NC(C)(C)Cc4ccc(OC)cc43)c2)cc1.

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

The InChIKey is UGWVJKPGELGHKP-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-5-35-23-12-9-19(10-13-23)28(33)30-22-8-6-7-20(15-22)27(32)17-26-25-16-24(34-4)14-11-21(25)18-29(2,3)31-26/h6-17,31H,5,18H2,1-4H3,(H,30,33)/b26-17-.

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

4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide has a molecular weight of 470.57 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide is sourced from PubChem (CID 69214746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).