6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one

C23H23N3O3 — CID 135492075

IUPAC6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nc(-c4ccccc4)n[nH]3)c(=O)oc2cc1O
InChIInChI=1S/C23H23N3O3/c1-2-3-4-6-11-16-12-17-13-18(23(28)29-20(17)14-19(16)27)22-24-21(25-26-22)15-9-7-5-8-10-15/h5,7-10,12-14,27H,2-4,6,11H2,1H3,(H,24,25,26)
InChIKeyBPQWVOOFTGYAPD-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.07
Rot. Bonds7

About 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one

6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one (PubChem CID 135492075) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
PubChem CID135492075
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
SMILESCCCCCCc1cc2cc(-c3nc(-c4ccccc4)n[nH]3)c(=O)oc2cc1O
InChIInChI=1S/C23H23N3O3/c1-2-3-4-6-11-16-12-17-13-18(23(28)29-20(17)14-19(16)27)22-24-21(25-26-22)15-9-7-5-8-10-15/h5,7-10,12-14,27H,2-4,6,11H2,1H3,(H,24,25,26)
InChIKeyBPQWVOOFTGYAPD-UHFFFAOYSA-N
XLogP5.07
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 135449555
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
CID 135419102
3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
CID 135491552
6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
CID 135530232
2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one
CID 135518960
6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
CID 71835705
N-[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]benzamide
CID 135576365
6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one
CID 135486486
6-hexyl-7-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 135613754
2-(4-fluorophenyl)imino-6-hexyl-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-7-ol
CID 135448051
N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
CID 22588305
3-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-6-hexyl-7-hydroxychromen-2-one
CID 6256819

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one (CID 135492075) is 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one is CCCCCCc1cc2cc(-c3nc(-c4ccccc4)n[nH]3)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one?
The InChIKey is BPQWVOOFTGYAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-3-4-6-11-16-12-17-13-18(23(28)29-20(17)14-19(16)27)22-24-21(25-26-22)15-9-7-5-8-10-15/h5,7-10,12-14,27H,2-4,6,11H2,1H3,(H,24,25,26).
What are the key properties of 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one?
6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one has a molecular weight of 389.46 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one is sourced from PubChem (CID 135492075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).