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

C19H18O3 — CID 18710220

IUPAC2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
SMILESCOc1ccc(C#Cc2ccc(CC(=O)O)c(C)c2)cc1C
InChIInChI=1S/C19H18O3/c1-13-10-15(6-8-17(13)12-19(20)21)4-5-16-7-9-18(22-3)14(2)11-16/h6-11H,12H2,1-3H3,(H,20,21)
InChIKeyJPQSJPASAJPRSK-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.34
Rot. Bonds3

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

2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid (PubChem CID 18710220) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
PubChem CID18710220
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
SMILESCOc1ccc(C#Cc2ccc(CC(=O)O)c(C)c2)cc1C
InChIInChI=1S/C19H18O3/c1-13-10-15(6-8-17(13)12-19(20)21)4-5-16-7-9-18(22-3)14(2)11-16/h6-11H,12H2,1-3H3,(H,20,21)
InChIKeyJPQSJPASAJPRSK-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-ethyl-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 20695561
3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
CID 39238188
1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
CID 175203459
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
2-[5-(4-amino-4-oxobut-1-ynyl)-2-methoxyphenyl]acetic acid
CID 170473910
4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
4-[2-[4-(bromomethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 91120035
3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 82366779
2-[4-(4-methoxy-3-methylphenyl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82301560
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
[2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate
CID 141257104
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid (CID 18710220) is 2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid is COc1ccc(C#Cc2ccc(CC(=O)O)c(C)c2)cc1C.
What is the InChIKey of 2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid?
The InChIKey is JPQSJPASAJPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-13-10-15(6-8-17(13)12-19(20)21)4-5-16-7-9-18(22-3)14(2)11-16/h6-11H,12H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid?
2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid is sourced from PubChem (CID 18710220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).