3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid

C22H19ClO6 — CID 154647337

IUPAC3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid
SMILESCOc1c(-c2cc(=O)c3cccc(Cl)c3o2)ccc(C)c1OC1CC(C(=O)O)C1
InChIInChI=1S/C22H19ClO6/c1-11-6-7-15(18-10-17(24)14-4-3-5-16(23)20(14)29-18)21(27-2)19(11)28-13-8-12(9-13)22(25)26/h3-7,10,12-13H,8-9H2,1-2H3,(H,25,26)
InChIKeySYHOVZWKMGNYRJ-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.67
Rot. Bonds5

About 3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid

3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid (PubChem CID 154647337) has the molecular formula C22H19ClO6 and a molecular weight of 414.84 g/mol. Its IUPAC name is 3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid
PubChem CID154647337
Molecular FormulaC22H19ClO6
Molecular Weight414.84 g/mol
Exact Mass414.09
IUPAC Name3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid
SMILESCOc1c(-c2cc(=O)c3cccc(Cl)c3o2)ccc(C)c1OC1CC(C(=O)O)C1
InChIInChI=1S/C22H19ClO6/c1-11-6-7-15(18-10-17(24)14-4-3-5-16(23)20(14)29-18)21(27-2)19(11)28-13-8-12(9-13)22(25)26/h3-7,10,12-13H,8-9H2,1-2H3,(H,25,26)
InChIKeySYHOVZWKMGNYRJ-UHFFFAOYSA-N
XLogP4.67
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
3-[2-[6-bromo-3-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 154647348
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029
3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]-N-methylsulfonylcyclobutane-1-carboxamide
CID 146459984
8-chloro-2-[2-methoxy-5-(3-methylcyclobutyl)oxyphenyl]chromen-4-one
CID 155004569
3-[5-(8-chloro-4-oxochromen-2-yl)-2,4-dimethoxyphenoxy]cyclobutane-1-carbaldehyde
CID 155004651
2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one
CID 154647340
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
2-[4-oxo-2-(2,3,4-trimethoxyphenyl)chromen-8-yl]acetic acid
CID 10595321
3-[2-[4-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]cyclopentane-1-carboxylic acid
CID 146443516
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-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid (CID 154647337) is 3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid is COc1c(-c2cc(=O)c3cccc(Cl)c3o2)ccc(C)c1OC1CC(C(=O)O)C1.
What is the InChIKey of 3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid?
The InChIKey is SYHOVZWKMGNYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO6/c1-11-6-7-15(18-10-17(24)14-4-3-5-16(23)20(14)29-18)21(27-2)19(11)28-13-8-12(9-13)22(25)26/h3-7,10,12-13H,8-9H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid?
3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid has a molecular weight of 414.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-chloro-4-oxochromen-2-yl)-2-methoxy-6-methylphenoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 154647337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).