8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one

C21H19ClO4 — CID 155004569

IUPAC8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one
SMILESCOc1ccc(OC2CC(C)C2)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H19ClO4/c1-12-8-14(9-12)25-13-6-7-19(24-2)16(10-13)20-11-18(23)15-4-3-5-17(22)21(15)26-20/h3-7,10-12,14H,8-9H2,1-2H3
InChIKeyJIZWKGWJTUDHSX-UHFFFAOYSA-N
MW370.83 g/mol
LogP5.30
Rot. Bonds4

About 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one

8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one (PubChem CID 155004569) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one
PubChem CID155004569
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one
SMILESCOc1ccc(OC2CC(C)C2)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H19ClO4/c1-12-8-14(9-12)25-13-6-7-19(24-2)16(10-13)20-11-18(23)15-4-3-5-17(22)21(15)26-20/h3-7,10-12,14H,8-9H2,1-2H3
InChIKeyJIZWKGWJTUDHSX-UHFFFAOYSA-N
XLogP5.30
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.83
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde
CID 155004651
8-chloro-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 154647308
3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid
CID 154647337
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate
CID 175149245
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029
[4-(8-chloro-4-oxochromen-2-yl)phenyl] hypobromite
CID 146493383
3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
CID 146459984
1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 174198239
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one?
The IUPAC name of 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one (CID 155004569) is 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one.
What is the SMILES notation for 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one?
The canonical SMILES for 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one is COc1ccc(OC2CC(C)C2)cc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one?
The InChIKey is JIZWKGWJTUDHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO4/c1-12-8-14(9-12)25-13-6-7-19(24-2)16(10-13)20-11-18(23)15-4-3-5-17(22)21(15)26-20/h3-7,10-12,14H,8-9H2,1-2H3.
What are the key properties of 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one?
8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one has a molecular weight of 370.83 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one is sourced from PubChem (CID 155004569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).