3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid

C24H29ClN2O6 — CID 69259478

IUPAC3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1cccc(C(=O)NC(C(C)C)C(C)C)c1O
InChIInChI=1S/C24H29ClN2O6/c1-12(2)21(13(3)4)27-24(32)16-7-6-8-18(22(16)31)33-23-14(5)9-15(10-17(23)25)26-19(28)11-20(29)30/h6-10,12-13,21,31H,11H2,1-5H3,(H,26,28)(H,27,32)(H,29,30)
InChIKeyFXQSLRBGIJZZEH-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.97
Rot. Bonds9

About 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid

3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid (PubChem CID 69259478) has the molecular formula C24H29ClN2O6 and a molecular weight of 476.96 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
PubChem CID69259478
Molecular FormulaC24H29ClN2O6
Molecular Weight476.96 g/mol
Exact Mass476.17
IUPAC Name3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1cccc(C(=O)NC(C(C)C)C(C)C)c1O
InChIInChI=1S/C24H29ClN2O6/c1-12(2)21(13(3)4)27-24(32)16-7-6-8-18(22(16)31)33-23-14(5)9-15(10-17(23)25)26-19(28)11-20(29)30/h6-10,12-13,21,31H,11H2,1-5H3,(H,26,28)(H,27,32)(H,29,30)
InChIKeyFXQSLRBGIJZZEH-UHFFFAOYSA-N
XLogP4.97
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid (CID 69259478) is 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1cccc(C(=O)NC(C(C)C)C(C)C)c1O.
What is the InChIKey of 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The InChIKey is FXQSLRBGIJZZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6/c1-12(2)21(13(3)4)27-24(32)16-7-6-8-18(22(16)31)33-23-14(5)9-15(10-17(23)25)26-19(28)11-20(29)30/h6-10,12-13,21,31H,11H2,1-5H3,(H,26,28)(H,27,32)(H,29,30).
What are the key properties of 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid has a molecular weight of 476.96 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-(2,4-dimethylpentan-3-ylcarbamoyl)-2-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 69259478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).