6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one

C14H11ClN2O4 — CID 38896678

IUPAC6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
SMILESCc1nnc(COc2cc3oc(=O)cc(C)c3cc2Cl)o1
InChIInChI=1S/C14H11ClN2O4/c1-7-3-14(18)21-11-5-12(10(15)4-9(7)11)19-6-13-17-16-8(2)20-13/h3-5H,6H2,1-2H3
InChIKeyNNQXSXRWPSYSOZ-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.03
Rot. Bonds3

About 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one

6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one (PubChem CID 38896678) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
PubChem CID38896678
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
SMILESCc1nnc(COc2cc3oc(=O)cc(C)c3cc2Cl)o1
InChIInChI=1S/C14H11ClN2O4/c1-7-3-14(18)21-11-5-12(10(15)4-9(7)11)19-6-13-17-16-8(2)20-13/h3-5H,6H2,1-2H3
InChIKeyNNQXSXRWPSYSOZ-UHFFFAOYSA-N
XLogP3.03
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
6-chloro-4-methyl-7-(1,2-thiazol-5-ylmethoxy)chromen-2-one
CID 166372173
6-chloro-7-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methoxy]-4-methylchromen-2-one
CID 9355878
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
6-chloro-7-[(4-ethenylphenyl)methoxy]-4-methylchromen-2-one
CID 1332729
4-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 4825255
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
6-chloro-7-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methoxy]-4-methylchromen-2-one
CID 27015894

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
The IUPAC name of 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one (CID 38896678) is 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one.
What is the SMILES notation for 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
The canonical SMILES for 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one is Cc1nnc(COc2cc3oc(=O)cc(C)c3cc2Cl)o1.
What is the InChIKey of 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
The InChIKey is NNQXSXRWPSYSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-7-3-14(18)21-11-5-12(10(15)4-9(7)11)19-6-13-17-16-8(2)20-13/h3-5H,6H2,1-2H3.
What are the key properties of 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one?
6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one has a molecular weight of 306.71 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one is sourced from PubChem (CID 38896678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).