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

C25H30O3 — CID 10134274

IUPAC2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid
SMILESCOc1c(C(C)(C)C)cc(C#Cc2ccc(CC(=O)O)cc2)cc1C(C)(C)C
InChIInChI=1S/C25H30O3/c1-24(2,3)20-14-19(15-21(23(20)28-7)25(4,5)6)13-10-17-8-11-18(12-9-17)16-22(26)27/h8-9,11-12,14-15H,16H2,1-7H3,(H,26,27)
InChIKeyZGWVVSCCYFKFBE-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.32
Rot. Bonds3

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

2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid (PubChem CID 10134274) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid
PubChem CID10134274
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid
SMILESCOc1c(C(C)(C)C)cc(C#Cc2ccc(CC(=O)O)cc2)cc1C(C)(C)C
InChIInChI=1S/C25H30O3/c1-24(2,3)20-14-19(15-21(23(20)28-7)25(4,5)6)13-10-17-8-11-18(12-9-17)16-22(26)27/h8-9,11-12,14-15H,16H2,1-7H3,(H,26,27)
InChIKeyZGWVVSCCYFKFBE-UHFFFAOYSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid
CID 10111372
2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid
CID 117485194
2-(3-tert-butyl-2-methoxyphenyl)acetic acid
CID 21199434
2-[4-(2-trimethylsilylethynyl)phenyl]acetic acid
CID 19957500
methyl 2-[4-[2-[3-(bromomethyl)-5-tert-butyl-2-methyl-4-propan-2-yloxyphenyl]ethynyl]phenyl]acetate
CID 57424261
2-(3-bromo-4-tert-butylphenyl)acetic acid
CID 84809323
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
2,6-bis[4-tert-butyl-2,6-bis[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]anthracene
CID 139474341
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878415
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid (CID 10134274) is 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid is COc1c(C(C)(C)C)cc(C#Cc2ccc(CC(=O)O)cc2)cc1C(C)(C)C.
What is the InChIKey of 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid?
The InChIKey is ZGWVVSCCYFKFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-24(2,3)20-14-19(15-21(23(20)28-7)25(4,5)6)13-10-17-8-11-18(12-9-17)16-22(26)27/h8-9,11-12,14-15H,16H2,1-7H3,(H,26,27).
What are the key properties of 2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid?
2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid has a molecular weight of 378.51 g/mol, XLogP of 5.32, 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]phenyl]acetic acid is sourced from PubChem (CID 10134274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).