6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one

C21H22ClNO4 — CID 4858827

IUPAC6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(C(C)C)c3C)c(Cl)cc12
InChIInChI=1S/C21H22ClNO4/c1-11(2)23-13(4)7-16(14(23)5)18(24)10-26-20-9-19-15(8-17(20)22)12(3)6-21(25)27-19/h6-9,11H,10H2,1-5H3
InChIKeyPNBOSFXTWIWFDB-UHFFFAOYSA-N
MW387.86 g/mol
LogP5.02
Rot. Bonds5

About 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one

6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 4858827) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID4858827
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(C(C)C)c3C)c(Cl)cc12
InChIInChI=1S/C21H22ClNO4/c1-11(2)23-13(4)7-16(14(23)5)18(24)10-26-20-9-19-15(8-17(20)22)12(3)6-21(25)27-19/h6-9,11H,10H2,1-5H3
InChIKeyPNBOSFXTWIWFDB-UHFFFAOYSA-N
XLogP5.02
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.86
LogP ≤ 55.02
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-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
CID 7468909
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
2-(2-chloro-4-fluorophenoxy)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110656156
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
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
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 8676919
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 110656134

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one (CID 4858827) is 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(C(C)C)c3C)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is PNBOSFXTWIWFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-11(2)23-13(4)7-16(14(23)5)18(24)10-26-20-9-19-15(8-17(20)22)12(3)6-21(25)27-19/h6-9,11H,10H2,1-5H3.
What are the key properties of 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one?
6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 387.86 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 4858827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).