2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile

C35H31N3O2 — CID 147367501

About 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile (PubChem CID 147367501) has the molecular formula C35H31N3O2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
• PubChem CID: 147367501
• Molecular Formula: C35H31N3O2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
• SMILES: COc1cc(/C=C/C2=CC(=C(C#N)C#N)C=C(c3ccccc3)O2)cc2c1N(Cc1ccccc1)CCC2(C)C
• InChI: InChI=1S/C35H31N3O2/c1-35(2)16-17-38(24-25-10-6-4-7-11-25)34-31(35)18-26(19-33(34)39-3)14-15-30-20-28(29(22-36)23-37)21-32(40-30)27-12-8-5-9-13-27/h4-15,18-21H,16-17,24H2,1-3H3/b15-14+
• InChIKey: DILPNJCXVPUEKV-CCEZHUSRSA-N
• XLogP: 7.70
• TPSA: 69.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile (CID 147367501) is 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile is COc1cc(/C=C/C2=CC(=C(C#N)C#N)C=C(c3ccccc3)O2)cc2c1N(Cc1ccccc1)CCC2(C)C.

What is the InChIKey of 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?

The InChIKey is DILPNJCXVPUEKV-CCEZHUSRSA-N. The full InChI is InChI=1S/C35H31N3O2/c1-35(2)16-17-38(24-25-10-6-4-7-11-25)34-31(35)18-26(19-33(34)39-3)14-15-30-20-28(29(22-36)23-37)21-32(40-30)27-12-8-5-9-13-27/h4-15,18-21H,16-17,24H2,1-3H3/b15-14+.

What are the key properties of 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?

2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile has a molecular weight of 525.65 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 147367501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).