4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one

C36H32N6O6 — CID 127036682

About 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 127036682) has the molecular formula C36H32N6O6 and a molecular weight of 644.69 g/mol. Its IUPAC name is 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one
• PubChem CID: 127036682
• Molecular Formula: C36H32N6O6
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.24
• IUPAC Name: 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one
• SMILES: Cc1ccc2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7c(C)c(C)ccc67)nn5)cc4)nn3)cc(=O)oc2c1C
• InChI: InChI=1S/C36H32N6O6/c1-21-5-11-31-25(13-33(43)47-35(31)23(21)3)15-41-17-27(37-39-41)19-45-29-7-9-30(10-8-29)46-20-28-18-42(40-38-28)16-26-14-34(44)48-36-24(4)22(2)6-12-32(26)36/h5-14,17-18H,15-16,19-20H2,1-4H3
• InChIKey: KAUDDRXTPCRJIE-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 140.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one?

The IUPAC name of 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 127036682) is 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one.

What is the SMILES notation for 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one?

The canonical SMILES for 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7c(C)c(C)ccc67)nn5)cc4)nn3)cc(=O)oc2c1C.

What is the InChIKey of 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one?

The InChIKey is KAUDDRXTPCRJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O6/c1-21-5-11-31-25(13-33(43)47-35(31)23(21)3)15-41-17-27(37-39-41)19-45-29-7-9-30(10-8-29)46-20-28-18-42(40-38-28)16-26-14-34(44)48-36-24(4)22(2)6-12-32(26)36/h5-14,17-18H,15-16,19-20H2,1-4H3.

What are the key properties of 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one?

4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 644.69 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[1-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 127036682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).