methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate

C21H22O3 — CID 125497316

IUPACmethyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate
SMILESCCOc1ccc(C#Cc2ccc(C(C)(C)C(=O)OC)cc2)cc1
InChIInChI=1S/C21H22O3/c1-5-24-19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)21(2,3)20(22)23-4/h8-15H,5H2,1-4H3
InChIKeyJDASSMHIQOWASQ-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.94
Rot. Bonds4

About methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate

methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate (PubChem CID 125497316) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate
PubChem CID125497316
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namemethyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate
SMILESCCOc1ccc(C#Cc2ccc(C(C)(C)C(=O)OC)cc2)cc1
InChIInChI=1S/C21H22O3/c1-5-24-19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)21(2,3)20(22)23-4/h8-15H,5H2,1-4H3
InChIKeyJDASSMHIQOWASQ-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(methoxymethoxy)phenyl]-2-methylpropanoate
CID 172804788
methyl 2-(4-ethoxyphenyl)-3-hydroxy-2-methylpropanoate
CID 21348092
methyl 2-[(4-ethoxybenzoyl)amino]-2-methylpropanoate
CID 31922197
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
2-(4-ethoxyphenyl)propan-2-yl acetate
CID 129179659
2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
CID 61340482
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
CID 91481469
CID 91481469
methyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-methylpropanoate
CID 71247972
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
ethyl 2-(4-ethoxyphenyl)-2,2-dimethoxyacetate
CID 19797954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate (CID 125497316) is methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate is CCOc1ccc(C#Cc2ccc(C(C)(C)C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate?
The InChIKey is JDASSMHIQOWASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-5-24-19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)21(2,3)20(22)23-4/h8-15H,5H2,1-4H3.
What are the key properties of methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate?
methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate has a molecular weight of 322.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 125497316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).