3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid

C20H23NO5 — CID 10269704

IUPAC3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C20H23NO5/c1-11(2)16-9-15(5-6-17(16)22)26-20-12(3)7-14(8-13(20)4)21-18(23)10-19(24)25/h5-9,11,22H,10H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyMEAGUOMGJAPVGX-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.34
Rot. Bonds6

About 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid

3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid (PubChem CID 10269704) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid
PubChem CID10269704
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C20H23NO5/c1-11(2)16-9-15(5-6-17(16)22)26-20-12(3)7-14(8-13(20)4)21-18(23)10-19(24)25/h5-9,11,22H,10H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyMEAGUOMGJAPVGX-UHFFFAOYSA-N
XLogP4.34
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid (CID 10269704) is 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid?
The InChIKey is MEAGUOMGJAPVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-11(2)16-9-15(5-6-17(16)22)26-20-12(3)7-14(8-13(20)4)21-18(23)10-19(24)25/h5-9,11,22H,10H2,1-4H3,(H,21,23)(H,24,25).
What are the key properties of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid?
3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid has a molecular weight of 357.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 10269704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).