ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate

C15H16O4 — CID 170471802

IUPACethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(CC(=O)OC)c1
InChIInChI=1S/C15H16O4/c1-3-19-14(16)9-5-7-12-6-4-8-13(10-12)11-15(17)18-2/h4,6,8,10H,3,9,11H2,1-2H3
InChIKeyKWGPKCIDGKRQJM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.71
Rot. Bonds4

About ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate

ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate (PubChem CID 170471802) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
PubChem CID170471802
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(CC(=O)OC)c1
InChIInChI=1S/C15H16O4/c1-3-19-14(16)9-5-7-12-6-4-8-13(10-12)11-15(17)18-2/h4,6,8,10H,3,9,11H2,1-2H3
InChIKeyKWGPKCIDGKRQJM-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
CID 170469072
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170471344
ethyl 4-(3-propoxyphenyl)but-3-ynoate
CID 170471569
ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate
CID 170471246
methanol;methyl 2-[3-(4-hydroxybutyl)phenyl]acetate;methyl 2-[3-(4-hydroxybut-1-ynyl)phenyl]acetate
CID 157153796
methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469816
methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469560
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate (CID 170471802) is ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate is CCOC(=O)CC#Cc1cccc(CC(=O)OC)c1.
What is the InChIKey of ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate?
The InChIKey is KWGPKCIDGKRQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-19-14(16)9-5-7-12-6-4-8-13(10-12)11-15(17)18-2/h4,6,8,10H,3,9,11H2,1-2H3.
What are the key properties of ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate?
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate has a molecular weight of 260.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170471802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).