(E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one

C36H32ClN5O3 — CID 134816412

About (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one

(E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one (PubChem CID 134816412) has the molecular formula C36H32ClN5O3 and a molecular weight of 618.14 g/mol. Its IUPAC name is (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
• PubChem CID: 134816412
• Molecular Formula: C36H32ClN5O3
• Molecular Weight: 618.14 g/mol
• Exact Mass: 617.22
• IUPAC Name: (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
• SMILES: O=C(/C=C/C1=CCC=C1)c1ccc(OCCCCn2cc(COc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nn2)cc1
• InChI: InChI=1S/C36H32ClN5O3/c37-28-10-17-33-34(19-20-38-35(33)23-28)39-29-11-15-32(16-12-29)45-25-30-24-42(41-40-30)21-3-4-22-44-31-13-8-27(9-14-31)36(43)18-7-26-5-1-2-6-26/h1,5-20,23-24H,2-4,21-22,25H2,(H,38,39)/b18-7+
• InChIKey: OOJYMXANHMLMPY-CNHKJKLMSA-N
• XLogP: 8.29
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.14
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one (CID 134816412) is (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one is O=C(/C=C/C1=CCC=C1)c1ccc(OCCCCn2cc(COc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nn2)cc1.

What is the InChIKey of (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one?

The InChIKey is OOJYMXANHMLMPY-CNHKJKLMSA-N. The full InChI is InChI=1S/C36H32ClN5O3/c37-28-10-17-33-34(19-20-38-35(33)23-28)39-29-11-15-32(16-12-29)45-25-30-24-42(41-40-30)21-3-4-22-44-31-13-8-27(9-14-31)36(43)18-7-26-5-1-2-6-26/h1,5-20,23-24H,2-4,21-22,25H2,(H,38,39)/b18-7+.

What are the key properties of (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one?

(E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one has a molecular weight of 618.14 g/mol, XLogP of 8.29, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one is sourced from PubChem (CID 134816412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).