4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one

C18H16O2 — CID 141403546

IUPAC4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one
SMILESCCOc1ccc(C#CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16O2/c1-2-20-17-13-11-15(12-14-17)7-6-10-18(19)16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,10H2,1H3
InChIKeyBLNYWNVUHGDTNI-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.71
Rot. Bonds4

About 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one

4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one (PubChem CID 141403546) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one
PubChem CID141403546
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one
SMILESCCOc1ccc(C#CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H16O2/c1-2-20-17-13-11-15(12-14-17)7-6-10-18(19)16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,10H2,1H3
InChIKeyBLNYWNVUHGDTNI-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.71
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

4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide
CID 51332500
benzamide;1,4-diethoxybenzene
CID 162120306
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 11380154
N-(4-ethoxyphenyl)-2-phenacylsulfanylacetamide
CID 23408886
N-(3-phenylprop-2-ynyl)-2-(4-propanoylphenoxy)acetamide
CID 51326556
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75480678
1-(4-ethoxyphenyl)-3-(4-ethylphenyl)propane-1,3-dione
CID 18428768
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one?
The IUPAC name of 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one (CID 141403546) is 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one.
What is the SMILES notation for 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one?
The canonical SMILES for 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one is CCOc1ccc(C#CCC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one?
The InChIKey is BLNYWNVUHGDTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-2-20-17-13-11-15(12-14-17)7-6-10-18(19)16-8-4-3-5-9-16/h3-5,8-9,11-14H,2,10H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one?
4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one has a molecular weight of 264.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one is sourced from PubChem (CID 141403546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).