(E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol

C25H24ClNO2 — CID 90186974

About (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol

(E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol (PubChem CID 90186974) has the molecular formula C25H24ClNO2 and a molecular weight of 405.93 g/mol. Its IUPAC name is (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol.

Molecular Properties

• Compound Name: (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol
• PubChem CID: 90186974
• Molecular Formula: C25H24ClNO2
• Molecular Weight: 405.93 g/mol
• Exact Mass: 405.15
• IUPAC Name: (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol
• SMILES: COC(O)C(/C=C/c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C1CC1
• InChI: InChI=1S/C25H24ClNO2/c1-29-25(28)23(19-7-8-19)14-6-18-4-2-3-17(15-18)5-12-22-13-10-20-9-11-21(26)16-24(20)27-22/h2-6,9-16,19,23,25,28H,7-8H2,1H3/b12-5+,14-6+
• InChIKey: QKWSEWNBPJJAFU-GLHJEMAOSA-N
• XLogP: 6.06
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.93
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol?

The IUPAC name of (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol (CID 90186974) is (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol.

What is the SMILES notation for (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol?

The canonical SMILES for (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol is COC(O)C(/C=C/c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C1CC1.

What is the InChIKey of (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol?

The InChIKey is QKWSEWNBPJJAFU-GLHJEMAOSA-N. The full InChI is InChI=1S/C25H24ClNO2/c1-29-25(28)23(19-7-8-19)14-6-18-4-2-3-17(15-18)5-12-22-13-10-20-9-11-21(26)16-24(20)27-22/h2-6,9-16,19,23,25,28H,7-8H2,1H3/b12-5+,14-6+.

What are the key properties of (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol?

(E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol has a molecular weight of 405.93 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-cyclopropyl-1-methoxybut-3-en-1-ol is sourced from PubChem (CID 90186974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).