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

C21H25NO5 — CID 70681735

IUPAC3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)c(C)c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H25NO5/c1-11(2)16-9-15(6-7-18(16)23)27-21-12(3)8-17(13(4)14(21)5)22-19(24)10-20(25)26/h6-9,11,23H,10H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyRKNMDWYQIVLKAB-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.65
Rot. Bonds6

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

3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid (PubChem CID 70681735) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid
PubChem CID70681735
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)c(C)c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H25NO5/c1-11(2)16-9-15(6-7-18(16)23)27-21-12(3)8-17(13(4)14(21)5)22-19(24)10-20(25)26/h6-9,11,23H,10H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyRKNMDWYQIVLKAB-UHFFFAOYSA-N
XLogP4.65
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.65
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)-2,3,5-trimethylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid (CID 70681735) is 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)c(C)c(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid?
The InChIKey is RKNMDWYQIVLKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-11(2)16-9-15(6-7-18(16)23)27-21-12(3)8-17(13(4)14(21)5)22-19(24)10-20(25)26/h6-9,11,23H,10H2,1-5H3,(H,22,24)(H,25,26).
What are the key properties of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid?
3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid has a molecular weight of 371.43 g/mol, XLogP of 4.65, 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)-2,3,5-trimethylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 70681735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).