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

C26H29NO4 — CID 10047707

IUPAC2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid
SMILESCc1cc(NC(Cc2ccccc2)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C26H29NO4/c1-16(2)22-15-21(10-11-24(22)28)31-25-17(3)12-20(13-18(25)4)27-23(26(29)30)14-19-8-6-5-7-9-19/h5-13,15-16,23,27-28H,14H2,1-4H3,(H,29,30)
InChIKeyBECVQSYLFSXWHG-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.03
Rot. Bonds8

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

2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid (PubChem CID 10047707) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid
PubChem CID10047707
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid
SMILESCc1cc(NC(Cc2ccccc2)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C26H29NO4/c1-16(2)22-15-21(10-11-24(22)28)31-25-17(3)12-20(13-18(25)4)27-23(26(29)30)14-19-8-6-5-7-9-19/h5-13,15-16,23,27-28H,14H2,1-4H3,(H,29,30)
InChIKeyBECVQSYLFSXWHG-UHFFFAOYSA-N
XLogP6.03
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid (CID 10047707) is 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid is Cc1cc(NC(Cc2ccccc2)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid?
The InChIKey is BECVQSYLFSXWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-16(2)22-15-21(10-11-24(22)28)31-25-17(3)12-20(13-18(25)4)27-23(26(29)30)14-19-8-6-5-7-9-19/h5-13,15-16,23,27-28H,14H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid?
2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid has a molecular weight of 419.52 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-3-phenylpropanoic acid is sourced from PubChem (CID 10047707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).