ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate

C19H14O2 — CID 100983176

IUPACethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
SMILESC#Cc1ccc(-c2ccc(C#CC(=O)OCC)cc2)cc1
InChIInChI=1S/C19H14O2/c1-3-15-5-10-17(11-6-15)18-12-7-16(8-13-18)9-14-19(20)21-4-2/h1,5-8,10-13H,4H2,2H3
InChIKeyYRJJVXABBLRDJF-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.25
Rot. Bonds2

About ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate

ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate (PubChem CID 100983176) has the molecular formula C19H14O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
PubChem CID100983176
Molecular FormulaC19H14O2
Molecular Weight274.32 g/mol
Exact Mass274.10
IUPAC Nameethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
SMILESC#Cc1ccc(-c2ccc(C#CC(=O)OCC)cc2)cc1
InChIInChI=1S/C19H14O2/c1-3-15-5-10-17(11-6-15)18-12-7-16(8-13-18)9-14-19(20)21-4-2/h1,5-8,10-13H,4H2,2H3
InChIKeyYRJJVXABBLRDJF-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
CID 122647633
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
1-(3-ethoxyprop-1-ynyl)-4-(4-ethynylphenyl)benzene
CID 89056662
ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium
CID 59371812
ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate
CID 70525128
ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
CID 176935237
ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate
CID 107514271
1-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate (CID 100983176) is ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate is C#Cc1ccc(-c2ccc(C#CC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate?
The InChIKey is YRJJVXABBLRDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2/c1-3-15-5-10-17(11-6-15)18-12-7-16(8-13-18)9-14-19(20)21-4-2/h1,5-8,10-13H,4H2,2H3.
What are the key properties of ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate?
ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate has a molecular weight of 274.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 100983176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).