3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one

C23H21ClN2O4 — CID 135419102

IUPAC3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(-c4cccc(Cl)c4)o3)c(=O)oc2cc1O
InChIInChI=1S/C23H21ClN2O4/c1-2-3-4-5-7-14-10-16-12-18(23(28)29-20(16)13-19(14)27)22-26-25-21(30-22)15-8-6-9-17(24)11-15/h6,8-13,27H,2-5,7H2,1H3
InChIKeySXFDECITGNWXBY-UHFFFAOYSA-N
MW424.88 g/mol
LogP5.99
Rot. Bonds7

About 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one

3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one (PubChem CID 135419102) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
PubChem CID135419102
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
SMILESCCCCCCc1cc2cc(-c3nnc(-c4cccc(Cl)c4)o3)c(=O)oc2cc1O
InChIInChI=1S/C23H21ClN2O4/c1-2-3-4-5-7-14-10-16-12-18(23(28)29-20(16)13-19(14)27)22-26-25-21(30-22)15-8-6-9-17(24)11-15/h6,8-13,27H,2-5,7H2,1H3
InChIKeySXFDECITGNWXBY-UHFFFAOYSA-N
XLogP5.99
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
CID 135530232
6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
CID 135492075
6-hexyl-7-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 135613754
6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one
CID 135486486
3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one;3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one;7-(diethylamino)-3-[5-(3-hydroxynaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]chromen-2-one;7-(diethylamino)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one;3-[5-(3-ethylphenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one;3-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one;6-hexyl-3-[2-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-7-methylchromen-2-one;6-hexyl-7-hydroxy-3-imidazo[1,2-a]pyridin-2-ylchromen-2-one;tris(6-hexyl-7-hydroxy-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one);methane
CID 159239952
3-[4-(9H-fluoren-2-yl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one
CID 135491552
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
2-(6-hexyl-7-hydroxy-2-iminochromen-3-yl)-3H-quinazolin-4-one
CID 135518960
3-[2-(2,5-dimethoxyanilino)-1,3-thiazol-4-yl]-6-hexyl-7-hydroxychromen-2-one
CID 6256819
N-(4-ethylphenyl)-N'-[4-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
CID 22588305

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one?
The IUPAC name of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one (CID 135419102) is 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one?
The canonical SMILES for 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one is CCCCCCc1cc2cc(-c3nnc(-c4cccc(Cl)c4)o3)c(=O)oc2cc1O.
What is the InChIKey of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one?
The InChIKey is SXFDECITGNWXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-2-3-4-5-7-14-10-16-12-18(23(28)29-20(16)13-19(14)27)22-26-25-21(30-22)15-8-6-9-17(24)11-15/h6,8-13,27H,2-5,7H2,1H3.
What are the key properties of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one?
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one has a molecular weight of 424.88 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-6-hexyl-7-hydroxychromen-2-one is sourced from PubChem (CID 135419102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).