(Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile

C25H27BrN2O — CID 50870009

About (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile

(Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile (PubChem CID 50870009) has the molecular formula C25H27BrN2O and a molecular weight of 451.41 g/mol. Its IUPAC name is (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile
• PubChem CID: 50870009
• Molecular Formula: C25H27BrN2O
• Molecular Weight: 451.41 g/mol
• Exact Mass: 450.13
• IUPAC Name: (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile
• SMILES: CCCN1c2cc(OC)c(/C=C(\C#N)c3ccc(Br)cc3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H27BrN2O/c1-6-11-28-23-14-24(29-5)19(13-22(23)17(2)15-25(28,3)4)12-20(16-27)18-7-9-21(26)10-8-18/h7-10,12-15H,6,11H2,1-5H3/b20-12+
• InChIKey: WUHBFAUWRAKXSS-UDWIEESQSA-N
• XLogP: 6.93
• TPSA: 36.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.41
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile?

The IUPAC name of (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile (CID 50870009) is (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile is CCCN1c2cc(OC)c(/C=C(\C#N)c3ccc(Br)cc3)cc2C(C)=CC1(C)C.

What is the InChIKey of (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile?

The InChIKey is WUHBFAUWRAKXSS-UDWIEESQSA-N. The full InChI is InChI=1S/C25H27BrN2O/c1-6-11-28-23-14-24(29-5)19(13-22(23)17(2)15-25(28,3)4)12-20(16-27)18-7-9-21(26)10-8-18/h7-10,12-15H,6,11H2,1-5H3/b20-12+.

What are the key properties of (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile?

(Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile has a molecular weight of 451.41 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 50870009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).