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

C29H29N3O6 — CID 155555572

IUPAC4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C29H29N3O6/c1-20-15-29(34)38-27-17-24(10-11-25(20)27)36-19-22-18-32(31-30-22)13-5-3-2-4-6-14-35-23-9-7-21-8-12-28(33)37-26(21)16-23/h7-12,15-18H,2-6,13-14,19H2,1H3
InChIKeyXLBDPKWXYDQXKS-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.41
Rot. Bonds12

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

4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 155555572) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID155555572
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Name4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C29H29N3O6/c1-20-15-29(34)38-27-17-24(10-11-25(20)27)36-19-22-18-32(31-30-22)13-5-3-2-4-6-14-35-23-9-7-21-8-12-28(33)37-26(21)16-23/h7-12,15-18H,2-6,13-14,19H2,1H3
InChIKeyXLBDPKWXYDQXKS-UHFFFAOYSA-N
XLogP5.41
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.41
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'}

Analyze 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-7-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]chromen-2-one
CID 88314331
7-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 88314336
3-Hydroxy-2-(hydroxymethyl)-6-methyl-1-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propyl]pyridin-4-one
CID 141753553
Tyrosinase-IN-5
CID 163408785
(1-(2-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8h)
CID 118796598
(1-(3-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8i)
CID 118796599
(1-(4-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8j)
CID 118796600
2-[1-(2-Oxochromen-3-yl)triazol-4-yl]ethyl 2-(4-methoxyphenyl)acetate
CID 44142355
6-[2-(1-Hydroxycyclohexyl)ethynyl]-3-[4-(1-hydroxycyclohexyl)triazol-1-yl]chromen-2-one
CID 44142608
(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231977
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
CID 73053616
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76314297

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one (CID 155555572) is 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCOc4ccc5ccc(=O)oc5c4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is XLBDPKWXYDQXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-20-15-29(34)38-27-17-24(10-11-25(20)27)36-19-22-18-32(31-30-22)13-5-3-2-4-6-14-35-23-9-7-21-8-12-28(33)37-26(21)16-23/h7-12,15-18H,2-6,13-14,19H2,1H3.
What are the key properties of 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one?
4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 515.57 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 155555572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).