6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one

C17H13ClO4S — CID 8505671

IUPAC6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
SMILESCc1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)s1
InChIInChI=1S/C17H13ClO4S/c1-9-5-17(20)22-14-7-15(12(18)6-11(9)14)21-8-13(19)16-4-3-10(2)23-16/h3-7H,8H2,1-2H3
InChIKeyJZJXXWDQAADXAW-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.39
Rot. Bonds4

About 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one

6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one (PubChem CID 8505671) has the molecular formula C17H13ClO4S and a molecular weight of 348.81 g/mol. Its IUPAC name is 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
PubChem CID8505671
Molecular FormulaC17H13ClO4S
Molecular Weight348.81 g/mol
Exact Mass348.02
IUPAC Name6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
SMILESCc1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)s1
InChIInChI=1S/C17H13ClO4S/c1-9-5-17(20)22-14-7-15(12(18)6-11(9)14)21-8-13(19)16-4-3-10(2)23-16/h3-7H,8H2,1-2H3
InChIKeyJZJXXWDQAADXAW-UHFFFAOYSA-N
XLogP4.39
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 8676919
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
CID 7468909
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
N-[2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]phenyl]ethyl]acetamide
CID 9487188
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 4858827
methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate
CID 4901833

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one?
The IUPAC name of 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one (CID 8505671) is 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one is Cc1ccc(C(=O)COc2cc3oc(=O)cc(C)c3cc2Cl)s1.
What is the InChIKey of 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one?
The InChIKey is JZJXXWDQAADXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4S/c1-9-5-17(20)22-14-7-15(12(18)6-11(9)14)21-8-13(19)16-4-3-10(2)23-16/h3-7H,8H2,1-2H3.
What are the key properties of 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one?
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one has a molecular weight of 348.81 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 8505671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).