4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile

C24H23NO3 — CID 67744051

IUPAC4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile
SMILESCC#CCC1C(=O)OCCC1(c1ccc(C#N)cc1)c1ccc(OCC)cc1
InChIInChI=1S/C24H23NO3/c1-3-5-6-22-23(26)28-16-15-24(22,19-9-7-18(17-25)8-10-19)20-11-13-21(14-12-20)27-4-2/h7-14,22H,4,6,15-16H2,1-2H3
InChIKeyNSAQYNIEIBFJAQ-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.22
Rot. Bonds5

About 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile

4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile (PubChem CID 67744051) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile
PubChem CID67744051
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile
SMILESCC#CCC1C(=O)OCCC1(c1ccc(C#N)cc1)c1ccc(OCC)cc1
InChIInChI=1S/C24H23NO3/c1-3-5-6-22-23(26)28-16-15-24(22,19-9-7-18(17-25)8-10-19)20-11-13-21(14-12-20)27-4-2/h7-14,22H,4,6,15-16H2,1-2H3
InChIKeyNSAQYNIEIBFJAQ-UHFFFAOYSA-N
XLogP4.22
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile?
The IUPAC name of 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile (CID 67744051) is 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile?
The canonical SMILES for 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile is CC#CCC1C(=O)OCCC1(c1ccc(C#N)cc1)c1ccc(OCC)cc1.
What is the InChIKey of 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile?
The InChIKey is NSAQYNIEIBFJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-3-5-6-22-23(26)28-16-15-24(22,19-9-7-18(17-25)8-10-19)20-11-13-21(14-12-20)27-4-2/h7-14,22H,4,6,15-16H2,1-2H3.
What are the key properties of 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile?
4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile has a molecular weight of 373.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-but-2-ynyl-4-(4-ethoxyphenyl)-2-oxooxan-4-yl]benzonitrile is sourced from PubChem (CID 67744051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).