(E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one

C37H34ClN5O3 — CID 134816414

About (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one

(E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one (PubChem CID 134816414) has the molecular formula C37H34ClN5O3 and a molecular weight of 632.16 g/mol. Its IUPAC name is (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
• PubChem CID: 134816414
• Molecular Formula: C37H34ClN5O3
• Molecular Weight: 632.16 g/mol
• Exact Mass: 631.24
• IUPAC Name: (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
• SMILES: O=C(/C=C/C1=CCC=C1)c1ccc(OCCCCCn2cc(COc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nn2)cc1
• InChI: InChI=1S/C37H34ClN5O3/c38-29-11-18-34-35(20-21-39-36(34)24-29)40-30-12-16-33(17-13-30)46-26-31-25-43(42-41-31)22-4-1-5-23-45-32-14-9-28(10-15-32)37(44)19-8-27-6-2-3-7-27/h2,6-21,24-25H,1,3-5,22-23,26H2,(H,39,40)/b19-8+
• InChIKey: YUBSEXUZFBKYBA-UFWORHAWSA-N
• XLogP: 8.68
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.16
LogP ≤ 5	8.68
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-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one (CID 134816414) is (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one is O=C(/C=C/C1=CCC=C1)c1ccc(OCCCCCn2cc(COc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nn2)cc1.

What is the InChIKey of (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one?

The InChIKey is YUBSEXUZFBKYBA-UFWORHAWSA-N. The full InChI is InChI=1S/C37H34ClN5O3/c38-29-11-18-34-35(20-21-39-36(34)24-29)40-30-12-16-33(17-13-30)46-26-31-25-43(42-41-31)22-4-1-5-23-45-32-14-9-28(10-15-32)37(44)19-8-27-6-2-3-7-27/h2,6-21,24-25H,1,3-5,22-23,26H2,(H,39,40)/b19-8+.

What are the key properties of (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one?

(E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one has a molecular weight of 632.16 g/mol, XLogP of 8.68, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one is sourced from PubChem (CID 134816414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).