3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid

C22H19ClO7 — CID 146460085

IUPAC3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
SMILESCOc1cc(OC2CC(C(=O)O)C2)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1OC
InChIInChI=1S/C22H19ClO7/c1-27-19-8-14(17-9-16(24)13-4-3-5-15(23)21(13)30-17)18(10-20(19)28-2)29-12-6-11(7-12)22(25)26/h3-5,8-12H,6-7H2,1-2H3,(H,25,26)
InChIKeyCIFSQPIHTUTJIG-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.37
Rot. Bonds6

About 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid

3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid (PubChem CID 146460085) has the molecular formula C22H19ClO7 and a molecular weight of 430.84 g/mol. Its IUPAC name is 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
PubChem CID146460085
Molecular FormulaC22H19ClO7
Molecular Weight430.84 g/mol
Exact Mass430.08
IUPAC Name3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
SMILESCOc1cc(OC2CC(C(=O)O)C2)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1OC
InChIInChI=1S/C22H19ClO7/c1-27-19-8-14(17-9-16(24)13-4-3-5-15(23)21(13)30-17)18(10-20(19)28-2)29-12-6-11(7-12)22(25)26/h3-5,8-12H,6-7H2,1-2H3,(H,25,26)
InChIKeyCIFSQPIHTUTJIG-UHFFFAOYSA-N
XLogP4.37
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde
CID 155004651
3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid
CID 154647337
cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029
8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one
CID 155004569
3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
CID 146459984
3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 154647348
[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
1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 174198239
8-chloro-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 154647308
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid (CID 146460085) is 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid is COc1cc(OC2CC(C(=O)O)C2)c(-c2cc(=O)c3cccc(Cl)c3o2)cc1OC.
What is the InChIKey of 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid?
The InChIKey is CIFSQPIHTUTJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO7/c1-27-19-8-14(17-9-16(24)13-4-3-5-15(23)21(13)30-17)18(10-20(19)28-2)29-12-6-11(7-12)22(25)26/h3-5,8-12H,6-7H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid?
3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid has a molecular weight of 430.84 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146460085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).