ethyl 4-(3-ethynylphenyl)but-3-ynoate

C14H12O2 — CID 170470783

IUPACethyl 4-(3-ethynylphenyl)but-3-ynoate
SMILESC#Cc1cccc(C#CCC(=O)OCC)c1
InChIInChI=1S/C14H12O2/c1-3-12-7-5-8-13(11-12)9-6-10-14(15)16-4-2/h1,5,7-8,11H,4,10H2,2H3
InChIKeyDEMGVLRIEUXCFJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.97
Rot. Bonds2

About ethyl 4-(3-ethynylphenyl)but-3-ynoate

ethyl 4-(3-ethynylphenyl)but-3-ynoate (PubChem CID 170470783) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 4-(3-ethynylphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3-ethynylphenyl)but-3-ynoate
PubChem CID170470783
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Nameethyl 4-(3-ethynylphenyl)but-3-ynoate
SMILESC#Cc1cccc(C#CCC(=O)OCC)c1
InChIInChI=1S/C14H12O2/c1-3-12-7-5-8-13(11-12)9-6-10-14(15)16-4-2/h1,5,7-8,11H,4,10H2,2H3
InChIKeyDEMGVLRIEUXCFJ-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-ethynylphenyl)but-3-ynoate 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

ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170471344
ethyl 4-(3-propoxyphenyl)but-3-ynoate
CID 170471569
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate
CID 170471246
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
ethyl 4-(1H-indazol-5-yl)but-3-ynoate
CID 170471387
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethynylphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3-ethynylphenyl)but-3-ynoate (CID 170470783) is ethyl 4-(3-ethynylphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3-ethynylphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3-ethynylphenyl)but-3-ynoate is C#Cc1cccc(C#CCC(=O)OCC)c1.
What is the InChIKey of ethyl 4-(3-ethynylphenyl)but-3-ynoate?
The InChIKey is DEMGVLRIEUXCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c1-3-12-7-5-8-13(11-12)9-6-10-14(15)16-4-2/h1,5,7-8,11H,4,10H2,2H3.
What are the key properties of ethyl 4-(3-ethynylphenyl)but-3-ynoate?
ethyl 4-(3-ethynylphenyl)but-3-ynoate has a molecular weight of 212.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethynylphenyl)but-3-ynoate is sourced from PubChem (CID 170470783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).