2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid

C20H18O2 — CID 174619845

IUPAC2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C#Cc2ccc(CC3CC3C(=O)O)cc2)cc1
InChIInChI=1S/C20H18O2/c1-14-2-4-15(5-3-14)6-7-16-8-10-17(11-9-16)12-18-13-19(18)20(21)22/h2-5,8-11,18-19H,12-13H2,1H3,(H,21,22)
InChIKeyCLWKHWUQQYXGDX-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.66
Rot. Bonds3

About 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid

2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 174619845) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID174619845
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C#Cc2ccc(CC3CC3C(=O)O)cc2)cc1
InChIInChI=1S/C20H18O2/c1-14-2-4-15(5-3-14)6-7-16-8-10-17(11-9-16)12-18-13-19(18)20(21)22/h2-5,8-11,18-19H,12-13H2,1H3,(H,21,22)
InChIKeyCLWKHWUQQYXGDX-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.66
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-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic 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

cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
cis-(1R,2S)-2-[(4-propylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993212
trans-(1R,2R)-2-[(4-bromophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99939597
4-[(4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 84684805
trans-(1R,2R)-2-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993220
(1R,2S,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid
CID 98246158
4-[4-[2-(4-methylphenyl)ethynyl]phenyl]butanoic acid
CID 154693938
2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021533
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[2-[(4-methylphenyl)methyl]cyclopropyl]methanone
CID 161065319
2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927069
2-[methyl-[(4-methylphenyl)methyl]amino]cyclopropane-1-carboxylic acid
CID 117042658
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 174619845) is 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid is Cc1ccc(C#Cc2ccc(CC3CC3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CLWKHWUQQYXGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c1-14-2-4-15(5-3-14)6-7-16-8-10-17(11-9-16)12-18-13-19(18)20(21)22/h2-5,8-11,18-19H,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid?
2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.66, 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-methylphenyl)ethynyl]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 174619845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).