methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one

C18H17N3O4 — CID 168994885

IUPACmethanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCO.Cc1ccc2oc(=O)c(-c3nc(-c4ccc(C)[nH]4)no3)cc2c1
InChIInChI=1S/C17H13N3O3.CH4O/c1-9-3-6-14-11(7-9)8-12(17(21)22-14)16-19-15(20-23-16)13-5-4-10(2)18-13;1-2/h3-8,18H,1-2H3;2H,1H3
InChIKeyFPRLHKAZGYECKX-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.06
Rot. Bonds2

About methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one

methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one (PubChem CID 168994885) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one.

Molecular Properties

Compound Namemethanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one
PubChem CID168994885
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCO.Cc1ccc2oc(=O)c(-c3nc(-c4ccc(C)[nH]4)no3)cc2c1
InChIInChI=1S/C17H13N3O3.CH4O/c1-9-3-6-14-11(7-9)8-12(17(21)22-14)16-19-15(20-23-16)13-5-4-10(2)18-13;1-2/h3-8,18H,1-2H3;2H,1H3
InChIKeyFPRLHKAZGYECKX-UHFFFAOYSA-N
XLogP3.06
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
CID 20904229
6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 20904161
6-methyl-3-(3-methylphenyl)chromen-2-one
CID 56594232
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206
6-methyl-3-[2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-pyrrol-2-yl)ethyl]chromen-2-one
CID 175459381
6-methyl-3-(6-methyl-2-oxochromen-4-yl)chromen-2-one
CID 139087005
3-(5-methyl-1,3-benzoxazol-2-yl)chromen-2-one
CID 132599596
[5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid
CID 168994803
6-methyl-3-([1,3,4]oxadiazino[6,5-b]indol-3-yl)chromen-2-one
CID 139218793
6-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 56594088
methyl 3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-2-oxochromene-6-carboxylate
CID 20904331
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266

Frequently Asked Questions

What is the IUPAC name of methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The IUPAC name of methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one (CID 168994885) is methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one.
What is the SMILES notation for methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The canonical SMILES for methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one is CO.Cc1ccc2oc(=O)c(-c3nc(-c4ccc(C)[nH]4)no3)cc2c1.
What is the InChIKey of methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
The InChIKey is FPRLHKAZGYECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3.CH4O/c1-9-3-6-14-11(7-9)8-12(17(21)22-14)16-19-15(20-23-16)13-5-4-10(2)18-13;1-2/h3-8,18H,1-2H3;2H,1H3.
What are the key properties of methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one?
methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one has a molecular weight of 339.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one is sourced from PubChem (CID 168994885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).