2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid

C25H29FO3 — CID 10111372

IUPAC2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid
SMILESCOc1c(C(C)(C)C)cc(C#Cc2ccc(CC(=O)O)c(F)c2)cc1C(C)(C)C
InChIInChI=1S/C25H29FO3/c1-24(2,3)19-12-17(13-20(23(19)29-7)25(4,5)6)9-8-16-10-11-18(15-22(27)28)21(26)14-16/h10-14H,15H2,1-7H3,(H,27,28)
InChIKeyOHXOJSLDGUQQAS-UHFFFAOYSA-N
MW396.50 g/mol
LogP5.46
Rot. Bonds3

About 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid

2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid (PubChem CID 10111372) has the molecular formula C25H29FO3 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid
PubChem CID10111372
Molecular FormulaC25H29FO3
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid
SMILESCOc1c(C(C)(C)C)cc(C#Cc2ccc(CC(=O)O)c(F)c2)cc1C(C)(C)C
InChIInChI=1S/C25H29FO3/c1-24(2,3)19-12-17(13-20(23(19)29-7)25(4,5)6)9-8-16-10-11-18(15-22(27)28)21(26)14-16/h10-14H,15H2,1-7H3,(H,27,28)
InChIKeyOHXOJSLDGUQQAS-UHFFFAOYSA-N
XLogP5.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid (CID 10111372) is 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid is COc1c(C(C)(C)C)cc(C#Cc2ccc(CC(=O)O)c(F)c2)cc1C(C)(C)C.
What is the InChIKey of 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid?
The InChIKey is OHXOJSLDGUQQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO3/c1-24(2,3)19-12-17(13-20(23(19)29-7)25(4,5)6)9-8-16-10-11-18(15-22(27)28)21(26)14-16/h10-14H,15H2,1-7H3,(H,27,28).
What are the key properties of 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid?
2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid has a molecular weight of 396.50 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 10111372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).