7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one

C38H28N6O4 — CID 91133292

IUPAC7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(-c3nnn(Cc4ccccc4)c3-c3c(-c4ccc5c(C)cc(=O)oc5c4)nnn3Cc3ccccc3)ccc12
InChIInChI=1S/C38H28N6O4/c1-23-17-33(45)47-31-19-27(13-15-29(23)31)35-37(43(41-39-35)21-25-9-5-3-6-10-25)38-36(40-42-44(38)22-26-11-7-4-8-12-26)28-14-16-30-24(2)18-34(46)48-32(30)20-28/h3-20H,21-22H2,1-2H3
InChIKeyPSDHLXUQEAGWTC-UHFFFAOYSA-N
MW632.68 g/mol
LogP6.80
Rot. Bonds7

About 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one

7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one (PubChem CID 91133292) has the molecular formula C38H28N6O4 and a molecular weight of 632.68 g/mol. Its IUPAC name is 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one
PubChem CID91133292
Molecular FormulaC38H28N6O4
Molecular Weight632.68 g/mol
Exact Mass632.22
IUPAC Name7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(-c3nnn(Cc4ccccc4)c3-c3c(-c4ccc5c(C)cc(=O)oc5c4)nnn3Cc3ccccc3)ccc12
InChIInChI=1S/C38H28N6O4/c1-23-17-33(45)47-31-19-27(13-15-29(23)31)35-37(43(41-39-35)21-25-9-5-3-6-10-25)38-36(40-42-44(38)22-26-11-7-4-8-12-26)28-14-16-30-24(2)18-34(46)48-32(30)20-28/h3-20H,21-22H2,1-2H3
InChIKeyPSDHLXUQEAGWTC-UHFFFAOYSA-N
XLogP6.80
TPSA121.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-(2-methylphenyl)-4-phenyltriazole
CID 101446629
4-methyl-7-(4-methylphenyl)chromen-2-one
CID 131978430
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
1-[5-[1-benzyl-5-(2-methylphenyl)triazol-4-yl]-3-methylindazol-1-yl]ethanone
CID 68720647
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
7-ethyl-4-methylchromen-2-one
CID 5160585
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456
1-benzyl-5-chloro-4-(4-methylphenyl)triazole
CID 72701212
4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one
CID 155561921
1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole
CID 135059141
7-anilino-4-methylchromen-2-one
CID 804341
7-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7610793

Frequently Asked Questions

What is the IUPAC name of 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one?
The IUPAC name of 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one (CID 91133292) is 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one.
What is the SMILES notation for 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one?
The canonical SMILES for 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(-c3nnn(Cc4ccccc4)c3-c3c(-c4ccc5c(C)cc(=O)oc5c4)nnn3Cc3ccccc3)ccc12.
What is the InChIKey of 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one?
The InChIKey is PSDHLXUQEAGWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N6O4/c1-23-17-33(45)47-31-19-27(13-15-29(23)31)35-37(43(41-39-35)21-25-9-5-3-6-10-25)38-36(40-42-44(38)22-26-11-7-4-8-12-26)28-14-16-30-24(2)18-34(46)48-32(30)20-28/h3-20H,21-22H2,1-2H3.
What are the key properties of 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one?
7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one has a molecular weight of 632.68 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one is sourced from PubChem (CID 91133292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).