(1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one

C33H29ClN4O6 — CID 52945683

About (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one (PubChem CID 52945683) has the molecular formula C33H29ClN4O6 and a molecular weight of 613.07 g/mol. Its IUPAC name is (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

• Compound Name: (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
• PubChem CID: 52945683
• Molecular Formula: C33H29ClN4O6
• Molecular Weight: 613.07 g/mol
• Exact Mass: 612.18
• IUPAC Name: (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
• SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc23)nn1
• InChI: InChI=1S/C33H29ClN4O6/c1-40-30-14-8-22(32(42-3)33(30)43-4)7-11-25(39)10-5-21-6-13-29(31(17-21)41-2)44-20-24-19-38(37-36-24)28-15-16-35-27-18-23(34)9-12-26(27)28/h5-19H,20H2,1-4H3/b10-5+,11-7+
• InChIKey: ZUFQCCNZJJXMNM-JRNXONEVSA-N
• XLogP: 6.38
• TPSA: 106.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.07
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one?

The IUPAC name of (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one (CID 52945683) is (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one.

What is the SMILES notation for (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one?

The canonical SMILES for (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc23)nn1.

What is the InChIKey of (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one?

The InChIKey is ZUFQCCNZJJXMNM-JRNXONEVSA-N. The full InChI is InChI=1S/C33H29ClN4O6/c1-40-30-14-8-22(32(42-3)33(30)43-4)7-11-25(39)10-5-21-6-13-29(31(17-21)41-2)44-20-24-19-38(37-36-24)28-15-16-35-27-18-23(34)9-12-26(27)28/h5-19H,20H2,1-4H3/b10-5+,11-7+.

What are the key properties of (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one?

(1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 613.07 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 52945683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).