3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid

C21H22ClNO7S — CID 10276774

IUPAC3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIInChI=1S/C21H22ClNO7S/c1-12-7-14(23-19(25)10-20(26)27)8-16(22)21(12)30-15-5-6-17(24)18(9-15)31(28,29)11-13-3-2-4-13/h5-9,13,24H,2-4,10-11H2,1H3,(H,23,25)(H,26,27)
InChIKeyHCQUAEYYTNDJIM-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.13
Rot. Bonds8

About 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid

3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid (PubChem CID 10276774) has the molecular formula C21H22ClNO7S and a molecular weight of 467.93 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
PubChem CID10276774
Molecular FormulaC21H22ClNO7S
Molecular Weight467.93 g/mol
Exact Mass467.08
IUPAC Name3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIInChI=1S/C21H22ClNO7S/c1-12-7-14(23-19(25)10-20(26)27)8-16(22)21(12)30-15-5-6-17(24)18(9-15)31(28,29)11-13-3-2-4-13/h5-9,13,24H,2-4,10-11H2,1H3,(H,23,25)(H,26,27)
InChIKeyHCQUAEYYTNDJIM-UHFFFAOYSA-N
XLogP4.13
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid (CID 10276774) is 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1.
What is the InChIKey of 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The InChIKey is HCQUAEYYTNDJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO7S/c1-12-7-14(23-19(25)10-20(26)27)8-16(22)21(12)30-15-5-6-17(24)18(9-15)31(28,29)11-13-3-2-4-13/h5-9,13,24H,2-4,10-11H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid has a molecular weight of 467.93 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 10276774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).