4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one

C37H31N3O6 — CID 127047013

About 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one

4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one (PubChem CID 127047013) has the molecular formula C37H31N3O6 and a molecular weight of 613.67 g/mol. Its IUPAC name is 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one
• PubChem CID: 127047013
• Molecular Formula: C37H31N3O6
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.22
• IUPAC Name: 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one
• SMILES: COc1cc(/C=C/C(=O)/C=C/c2cccc3ccccc23)ccc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1
• InChI: InChI=1S/C37H31N3O6/c1-43-36-22-26(14-17-30(41)18-16-28-10-6-9-27-8-2-3-11-31(27)28)15-19-34(36)45-25-29-24-40(39-38-29)20-7-21-44-35-23-37(42)46-33-13-5-4-12-32(33)35/h2-6,8-19,22-24H,7,20-21,25H2,1H3/b17-14+,18-16+
• InChIKey: BMTGNVMVCRLULJ-MLHBKYQTSA-N
• XLogP: 6.89
• TPSA: 105.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?

The IUPAC name of 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one (CID 127047013) is 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one.

What is the SMILES notation for 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?

The canonical SMILES for 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one is COc1cc(/C=C/C(=O)/C=C/c2cccc3ccccc23)ccc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1.

What is the InChIKey of 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?

The InChIKey is BMTGNVMVCRLULJ-MLHBKYQTSA-N. The full InChI is InChI=1S/C37H31N3O6/c1-43-36-22-26(14-17-30(41)18-16-28-10-6-9-27-8-2-3-11-31(27)28)15-19-34(36)45-25-29-24-40(39-38-29)20-7-21-44-35-23-37(42)46-33-13-5-4-12-32(33)35/h2-6,8-19,22-24H,7,20-21,25H2,1H3/b17-14+,18-16+.

What are the key properties of 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one?

4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one has a molecular weight of 613.67 g/mol, XLogP of 6.89, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one is sourced from PubChem (CID 127047013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).