4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one

C29H23N3O6 — CID 118711282

About 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one

4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 118711282) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
• PubChem CID: 118711282
• Molecular Formula: C29H23N3O6
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
• SMILES: COc1cccc(/C=C/C(=O)c2cccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)c2)c1OC
• InChI: InChI=1S/C29H23N3O6/c1-35-26-12-6-7-19(29(26)36-2)13-14-24(33)20-8-5-9-22(15-20)32-17-21(30-31-32)18-37-27-16-28(34)38-25-11-4-3-10-23(25)27/h3-17H,18H2,1-2H3/b14-13+
• InChIKey: GULJDJCFRVNHHM-BUHFOSPRSA-N
• XLogP: 4.87
• TPSA: 105.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?

The IUPAC name of 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one (CID 118711282) is 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one.

What is the SMILES notation for 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?

The canonical SMILES for 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one is COc1cccc(/C=C/C(=O)c2cccc(-n3cc(COc4cc(=O)oc5ccccc45)nn3)c2)c1OC.

What is the InChIKey of 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?

The InChIKey is GULJDJCFRVNHHM-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H23N3O6/c1-35-26-12-6-7-19(29(26)36-2)13-14-24(33)20-8-5-9-22(15-20)32-17-21(30-31-32)18-37-27-16-28(34)38-25-11-4-3-10-23(25)27/h3-17H,18H2,1-2H3/b14-13+.

What are the key properties of 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?

4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 509.52 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 118711282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).