7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one

C29H23N3O6 — CID 118711277

About 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one

7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 118711277) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
• PubChem CID: 118711277
• Molecular Formula: C29H23N3O6
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.16
• IUPAC Name: 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
• SMILES: COc1cccc(/C=C/C(=O)c2ccc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2)c1OC
• InChI: InChI=1S/C29H23N3O6/c1-35-26-5-3-4-21(29(26)36-2)9-14-25(33)19-6-11-23(12-7-19)32-17-22(30-31-32)18-37-24-13-8-20-10-15-28(34)38-27(20)16-24/h3-17H,18H2,1-2H3/b14-9+
• InChIKey: TXCKVPNEJNLISB-NTEUORMPSA-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 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?

The IUPAC name of 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one (CID 118711277) is 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one.

What is the SMILES notation for 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?

The canonical SMILES for 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one is COc1cccc(/C=C/C(=O)c2ccc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2)c1OC.

What is the InChIKey of 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?

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

What are the key properties of 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?

7-[[1-[4-[(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 7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 118711277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).