ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate

C26H27FN2O3 — CID 175007690

IUPACethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate
SMILESCCOC(=O)CC1COCC(c2ccc(F)cc2)CCC(C#N)(C#N)C1c1ccccc1
InChIInChI=1S/C26H27FN2O3/c1-2-32-24(30)14-22-16-31-15-21(19-8-10-23(27)11-9-19)12-13-26(17-28,18-29)25(22)20-6-4-3-5-7-20/h3-11,21-22,25H,2,12-16H2,1H3
InChIKeyGDGCTAXSBHCEKE-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.11
Rot. Bonds5

About ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate

ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate (PubChem CID 175007690) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate
PubChem CID175007690
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Nameethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate
SMILESCCOC(=O)CC1COCC(c2ccc(F)cc2)CCC(C#N)(C#N)C1c1ccccc1
InChIInChI=1S/C26H27FN2O3/c1-2-32-24(30)14-22-16-31-15-21(19-8-10-23(27)11-9-19)12-13-26(17-28,18-29)25(22)20-6-4-3-5-7-20/h3-11,21-22,25H,2,12-16H2,1H3
InChIKeyGDGCTAXSBHCEKE-UHFFFAOYSA-N
XLogP5.11
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-[(2R,3R)-3-(benzenesulfonyl)-3-cyanooxan-2-yl]acetate
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ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
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CID 160827399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate?
The IUPAC name of ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate (CID 175007690) is ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate?
The canonical SMILES for ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate is CCOC(=O)CC1COCC(c2ccc(F)cc2)CCC(C#N)(C#N)C1c1ccccc1.
What is the InChIKey of ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate?
The InChIKey is GDGCTAXSBHCEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-2-32-24(30)14-22-16-31-15-21(19-8-10-23(27)11-9-19)12-13-26(17-28,18-29)25(22)20-6-4-3-5-7-20/h3-11,21-22,25H,2,12-16H2,1H3.
What are the key properties of ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate?
ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate has a molecular weight of 434.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,5-dicyano-8-(4-fluorophenyl)-4-phenyloxonan-3-yl]acetate is sourced from PubChem (CID 175007690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).