(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C31H29Cl2N3O3 — CID 124534350

About (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534350) has the molecular formula C31H29Cl2N3O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534350
• Molecular Formula: C31H29Cl2N3O3
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.16
• IUPAC Name: (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: C=CCc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H29Cl2N3O3/c1-3-7-23-16-22(18-29(38-2)30(23)39-21-24-10-11-26(32)19-28(24)33)17-25(20-34)31(37)36-14-12-35(13-15-36)27-8-5-4-6-9-27/h3-6,8-11,16-19H,1,7,12-15,21H2,2H3/b25-17-
• InChIKey: GVYFFXOEKQZKIJ-UQQQWYQISA-N
• XLogP: 6.57
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	6.57
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534350) is (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is C=CCc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The InChIKey is GVYFFXOEKQZKIJ-UQQQWYQISA-N. The full InChI is InChI=1S/C31H29Cl2N3O3/c1-3-7-23-16-22(18-29(38-2)30(23)39-21-24-10-11-26(32)19-28(24)33)17-25(20-34)31(37)36-14-12-35(13-15-36)27-8-5-4-6-9-27/h3-6,8-11,16-19H,1,7,12-15,21H2,2H3/b25-17-.

What are the key properties of (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 562.50 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).