3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide

C21H22N2O2 — CID 66647141

IUPAC3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide
SMILESCCC1(c2ccc(-c3ccccc3)cc2)OCCC(C(N)=O)C1C#N
InChIInChI=1S/C21H22N2O2/c1-2-21(19(14-22)18(20(23)24)12-13-25-21)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18-19H,2,12-13H2,1H3,(H2,23,24)
InChIKeyXMHCAFUDSWISOA-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.62
Rot. Bonds4

About 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide

3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide (PubChem CID 66647141) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide
PubChem CID66647141
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide
SMILESCCC1(c2ccc(-c3ccccc3)cc2)OCCC(C(N)=O)C1C#N
InChIInChI=1S/C21H22N2O2/c1-2-21(19(14-22)18(20(23)24)12-13-25-21)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18-19H,2,12-13H2,1H3,(H2,23,24)
InChIKeyXMHCAFUDSWISOA-UHFFFAOYSA-N
XLogP3.62
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide?
The IUPAC name of 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide (CID 66647141) is 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide.
What is the SMILES notation for 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide?
The canonical SMILES for 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide is CCC1(c2ccc(-c3ccccc3)cc2)OCCC(C(N)=O)C1C#N.
What is the InChIKey of 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide?
The InChIKey is XMHCAFUDSWISOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-21(19(14-22)18(20(23)24)12-13-25-21)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18-19H,2,12-13H2,1H3,(H2,23,24).
What are the key properties of 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide?
3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-ethyl-2-(4-phenylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 66647141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).