3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C32H29N3O3 — CID 3812502

About 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 3812502) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 3812502
• Molecular Formula: C32H29N3O3
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.22
• IUPAC Name: 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C32H29N3O3/c1-37-31-21-24(12-14-30(31)38-23-25-11-13-26-7-5-6-8-27(26)20-25)19-28(22-33)32(36)35-17-15-34(16-18-35)29-9-3-2-4-10-29/h2-14,19-21H,15-18,23H2,1H3
• InChIKey: VSWFDBRDWMBPPW-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 3812502) is 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is COc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)ccc1OCc1ccc2ccccc2c1.

What is the InChIKey of 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The InChIKey is VSWFDBRDWMBPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-37-31-21-24(12-14-30(31)38-23-25-11-13-26-7-5-6-8-27(26)20-25)19-28(22-33)32(36)35-17-15-34(16-18-35)29-9-3-2-4-10-29/h2-14,19-21H,15-18,23H2,1H3.

What are the key properties of 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 503.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3812502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).