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

C18H16O3 — CID 170472205

IUPACethyl 4-(4-phenoxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-2-20-18(19)10-6-7-15-11-13-17(14-12-15)21-16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,10H2,1H3
InChIKeyKJUIIISOZBVIAZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.78
Rot. Bonds4

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

ethyl 4-(4-phenoxyphenyl)but-3-ynoate (PubChem CID 170472205) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 4-(4-phenoxyphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(4-phenoxyphenyl)but-3-ynoate
PubChem CID170472205
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Nameethyl 4-(4-phenoxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-2-20-18(19)10-6-7-15-11-13-17(14-12-15)21-16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,10H2,1H3
InChIKeyKJUIIISOZBVIAZ-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.78
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-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]but-3-ynoate
CID 170472232
ethyl 4-(3-propoxyphenyl)but-3-ynoate
CID 170471569
4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one
CID 141403546
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
ethyl 4-(3-isothiocyanatophenyl)but-3-ynoate
CID 170471246
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenoxyphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(4-phenoxyphenyl)but-3-ynoate (CID 170472205) is ethyl 4-(4-phenoxyphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(4-phenoxyphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(4-phenoxyphenyl)but-3-ynoate is CCOC(=O)CC#Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 4-(4-phenoxyphenyl)but-3-ynoate?
The InChIKey is KJUIIISOZBVIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-2-20-18(19)10-6-7-15-11-13-17(14-12-15)21-16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,10H2,1H3.
What are the key properties of ethyl 4-(4-phenoxyphenyl)but-3-ynoate?
ethyl 4-(4-phenoxyphenyl)but-3-ynoate has a molecular weight of 280.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-phenoxyphenyl)but-3-ynoate is sourced from PubChem (CID 170472205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).