(Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C31H25BrClN3O2 — CID 124534211

About (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534211) has the molecular formula C31H25BrClN3O2 and a molecular weight of 586.92 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534211
• Molecular Formula: C31H25BrClN3O2
• Molecular Weight: 586.92 g/mol
• Exact Mass: 585.08
• IUPAC Name: (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: N#C/C(=C/c1cc(Cl)c(OCc2ccc3ccccc3c2)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C31H25BrClN3O2/c32-28-18-23(19-29(33)30(28)38-21-22-10-11-24-6-4-5-7-25(24)16-22)17-26(20-34)31(37)36-14-12-35(13-15-36)27-8-2-1-3-9-27/h1-11,16-19H,12-15,21H2/b26-17-
• InChIKey: JGYATBGCVMOTAN-ONUIUJJFSA-N
• XLogP: 7.09
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.92
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534211) is (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/c1cc(Cl)c(OCc2ccc3ccccc3c2)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The InChIKey is JGYATBGCVMOTAN-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H25BrClN3O2/c32-28-18-23(19-29(33)30(28)38-21-22-10-11-24-6-4-5-7-25(24)16-22)17-26(20-34)31(37)36-14-12-35(13-15-36)27-8-2-1-3-9-27/h1-11,16-19H,12-15,21H2/b26-17-.

What are the key properties of (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

(Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 586.92 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).