2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid

C28H29NO4 — CID 10252856

IUPAC2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc(N)cc2)c(O)c(C(C)C)c1
InChIInChI=1S/C28H29NO4/c1-17(2)25-14-21(13-22(28(25)32)8-5-20-6-9-23(29)10-7-20)15-26-18(3)11-24(12-19(26)4)33-16-27(30)31/h6-7,9-14,17,32H,15-16,29H2,1-4H3,(H,30,31)
InChIKeyRGPPXBMUCFRACH-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid

2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid (PubChem CID 10252856) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
PubChem CID10252856
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc(N)cc2)c(O)c(C(C)C)c1
InChIInChI=1S/C28H29NO4/c1-17(2)25-14-21(13-22(28(25)32)8-5-20-6-9-23(29)10-7-20)15-26-18(3)11-24(12-19(26)4)33-16-27(30)31/h6-7,9-14,17,32H,15-16,29H2,1-4H3,(H,30,31)
InChIKeyRGPPXBMUCFRACH-UHFFFAOYSA-N
XLogP5.17
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid (CID 10252856) is 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(C)c1Cc1cc(C#Cc2ccc(N)cc2)c(O)c(C(C)C)c1.
What is the InChIKey of 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
The InChIKey is RGPPXBMUCFRACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-17(2)25-14-21(13-22(28(25)32)8-5-20-6-9-23(29)10-7-20)15-26-18(3)11-24(12-19(26)4)33-16-27(30)31/h6-7,9-14,17,32H,15-16,29H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 443.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-(4-aminophenyl)ethynyl]-4-hydroxy-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 10252856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).