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

C15H18O3 — CID 170471569

IUPACethyl 4-(3-propoxyphenyl)but-3-ynoate
SMILESCCCOc1cccc(C#CCC(=O)OCC)c1
InChIInChI=1S/C15H18O3/c1-3-11-18-14-9-5-7-13(12-14)8-6-10-15(16)17-4-2/h5,7,9,12H,3-4,10-11H2,1-2H3
InChIKeyYEWLMLKRPMJGRS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.78
Rot. Bonds5

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

ethyl 4-(3-propoxyphenyl)but-3-ynoate (PubChem CID 170471569) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 4-(3-propoxyphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3-propoxyphenyl)but-3-ynoate
PubChem CID170471569
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 4-(3-propoxyphenyl)but-3-ynoate
SMILESCCCOc1cccc(C#CCC(=O)OCC)c1
InChIInChI=1S/C15H18O3/c1-3-11-18-14-9-5-7-13(12-14)8-6-10-15(16)17-4-2/h5,7,9,12H,3-4,10-11H2,1-2H3
InChIKeyYEWLMLKRPMJGRS-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.78
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

ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170471344
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate
CID 170471246
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
4-[3-(2-propoxyethoxy)phenyl]but-3-yn-1-ol
CID 54974912
propyl 2-(3-methylphenoxy)acetate
CID 78907736
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405
ethyl 2-[(3-propoxyphenyl)methylamino]acetate
CID 54901935

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-propoxyphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3-propoxyphenyl)but-3-ynoate (CID 170471569) is ethyl 4-(3-propoxyphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3-propoxyphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3-propoxyphenyl)but-3-ynoate is CCCOc1cccc(C#CCC(=O)OCC)c1.
What is the InChIKey of ethyl 4-(3-propoxyphenyl)but-3-ynoate?
The InChIKey is YEWLMLKRPMJGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-11-18-14-9-5-7-13(12-14)8-6-10-15(16)17-4-2/h5,7,9,12H,3-4,10-11H2,1-2H3.
What are the key properties of ethyl 4-(3-propoxyphenyl)but-3-ynoate?
ethyl 4-(3-propoxyphenyl)but-3-ynoate has a molecular weight of 246.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-propoxyphenyl)but-3-ynoate is sourced from PubChem (CID 170471569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).