2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid

C20H20O2 — CID 20695561

IUPAC2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
SMILESCCc1ccc(C#Cc2ccc(CC(=O)O)c(C)c2)cc1C
InChIInChI=1S/C20H20O2/c1-4-18-9-7-16(11-14(18)2)5-6-17-8-10-19(13-20(21)22)15(3)12-17/h7-12H,4,13H2,1-3H3,(H,21,22)
InChIKeyDSTHUNYVTXDSAV-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.89
Rot. Bonds3

About 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid

2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid (PubChem CID 20695561) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
PubChem CID20695561
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
SMILESCCc1ccc(C#Cc2ccc(CC(=O)O)c(C)c2)cc1C
InChIInChI=1S/C20H20O2/c1-4-18-9-7-16(11-14(18)2)5-6-17-8-10-19(13-20(21)22)15(3)12-17/h7-12H,4,13H2,1-3H3,(H,21,22)
InChIKeyDSTHUNYVTXDSAV-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]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-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 18710220
4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 91120035
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
2-(4-butyl-2-methylphenyl)acetic acid
CID 154171970
2-(4-isocyano-2-methylphenyl)acetic acid
CID 168831580
2-[4-(4-hydroxyphenyl)-2-methylphenyl]acetic acid
CID 69250677
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid
CID 176900475
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017
4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 10267830

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid (CID 20695561) is 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid is CCc1ccc(C#Cc2ccc(CC(=O)O)c(C)c2)cc1C.
What is the InChIKey of 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid?
The InChIKey is DSTHUNYVTXDSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2/c1-4-18-9-7-16(11-14(18)2)5-6-17-8-10-19(13-20(21)22)15(3)12-17/h7-12H,4,13H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid?
2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid has a molecular weight of 292.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid is sourced from PubChem (CID 20695561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).