4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one

C32H35N3O6 — CID 155516092

IUPAC4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C32H35N3O6/c1-23-18-32(37)41-30-20-27(13-14-28(23)30)39-22-25-21-35(34-33-25)16-8-6-4-2-3-5-7-9-17-38-26-12-10-24-11-15-31(36)40-29(24)19-26/h10-15,18-21H,2-9,16-17,22H2,1H3
InChIKeyNWGYXMLOFWWVMV-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.58
Rot. Bonds15

About 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one

4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 155516092) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID155516092
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C32H35N3O6/c1-23-18-32(37)41-30-20-27(13-14-28(23)30)39-22-25-21-35(34-33-25)16-8-6-4-2-3-5-7-9-17-38-26-12-10-24-11-15-31(36)40-29(24)19-26/h10-15,18-21H,2-9,16-17,22H2,1H3
InChIKeyNWGYXMLOFWWVMV-UHFFFAOYSA-N
XLogP6.58
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one (CID 155516092) is 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is NWGYXMLOFWWVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-23-18-32(37)41-30-20-27(13-14-28(23)30)39-22-25-21-35(34-33-25)16-8-6-4-2-3-5-7-9-17-38-26-12-10-24-11-15-31(36)40-29(24)19-26/h10-15,18-21H,2-9,16-17,22H2,1H3.
What are the key properties of 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one?
4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 557.65 g/mol, XLogP of 6.58, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 155516092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).