1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one

C27H19N3O5 — CID 66572717

IUPAC1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
SMILESCc1cc(=O)oc2cc(OCc3cn(Cc4cc(=O)oc5ccc6ccccc6c45)nn3)ccc12
InChIInChI=1S/C27H19N3O5/c1-16-10-25(31)35-24-12-20(7-8-21(16)24)33-15-19-14-30(29-28-19)13-18-11-26(32)34-23-9-6-17-4-2-3-5-22(17)27(18)23/h2-12,14H,13,15H2,1H3
InChIKeyVAYGJZPWFPSXIH-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.58
Rot. Bonds5

About 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one

1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one (PubChem CID 66572717) has the molecular formula C27H19N3O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
PubChem CID66572717
Molecular FormulaC27H19N3O5
Molecular Weight465.47 g/mol
Exact Mass465.13
IUPAC Name1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
SMILESCc1cc(=O)oc2cc(OCc3cn(Cc4cc(=O)oc5ccc6ccccc6c45)nn3)ccc12
InChIInChI=1S/C27H19N3O5/c1-16-10-25(31)35-24-12-20(7-8-21(16)24)33-15-19-14-30(29-28-19)13-18-11-26(32)34-23-9-6-17-4-2-3-5-22(17)27(18)23/h2-12,14H,13,15H2,1H3
InChIKeyVAYGJZPWFPSXIH-UHFFFAOYSA-N
XLogP4.58
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one with MolForge

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Related Compounds

(7-Methoxy-2-oxochromen-4-yl)methyl 6-[4-[[4-[2,3-dihydroxy-4-(4-hydroxyphenyl)-5,6-dimethylphenyl]phenoxy]methyl]triazol-1-yl]hexanoate
CID 70681102
7-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 88314336
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
CID 73053616
[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
CID 127043699
[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
CID 127043700
[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
CID 127043705
4-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethoxy]chromen-2-one
CID 127045891
7-[3-[4-[(2-Oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one
CID 155513298
4-Methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one
CID 155513875
4-Methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one
CID 155516092
4-Methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one
CID 155517722
4-Methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one
CID 155518078

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one (CID 66572717) is 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one is Cc1cc(=O)oc2cc(OCc3cn(Cc4cc(=O)oc5ccc6ccccc6c45)nn3)ccc12.
What is the InChIKey of 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
The InChIKey is VAYGJZPWFPSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5/c1-16-10-25(31)35-24-12-20(7-8-21(16)24)33-15-19-14-30(29-28-19)13-18-11-26(32)34-23-9-6-17-4-2-3-5-22(17)27(18)23/h2-12,14H,13,15H2,1H3.
What are the key properties of 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one?
1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one has a molecular weight of 465.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methyl-2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 66572717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).