6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one

C16H16ClNO4 — CID 7468971

IUPAC6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCCC3)c(Cl)cc12
InChIInChI=1S/C16H16ClNO4/c1-10-6-16(20)22-13-8-14(12(17)7-11(10)13)21-9-15(19)18-4-2-3-5-18/h6-8H,2-5,9H2,1H3
InChIKeyUAKQPFVLJQBMLG-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.76
Rot. Bonds3

About 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one

6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one (PubChem CID 7468971) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
PubChem CID7468971
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCCC3)c(Cl)cc12
InChIInChI=1S/C16H16ClNO4/c1-10-6-16(20)22-13-8-14(12(17)7-11(10)13)21-9-15(19)18-4-2-3-5-18/h6-8H,2-5,9H2,1H3
InChIKeyUAKQPFVLJQBMLG-UHFFFAOYSA-N
XLogP2.76
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-methyl-7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 7954018
6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 4892556
1-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]imidazolidin-2-one
CID 7468929
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 41057980
2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30833951
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(4-piperidin-1-ylphenyl)acetamide
CID 4823857
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one?
The IUPAC name of 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one (CID 7468971) is 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one.
What is the SMILES notation for 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one?
The canonical SMILES for 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)N3CCCC3)c(Cl)cc12.
What is the InChIKey of 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one?
The InChIKey is UAKQPFVLJQBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-10-6-16(20)22-13-8-14(12(17)7-11(10)13)21-9-15(19)18-4-2-3-5-18/h6-8H,2-5,9H2,1H3.
What are the key properties of 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one?
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one has a molecular weight of 321.76 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one is sourced from PubChem (CID 7468971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).