[4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate

C21H13FN2O4 — CID 67432728

IUPAC[4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-c2cc(F)cc(C#N)c2)c(-c2cccc(C#N)c2)o1
InChIInChI=1S/C21H13FN2O4/c1-2-26-21(25)28-19-10-18(16-7-14(12-24)8-17(22)9-16)20(27-19)15-5-3-4-13(6-15)11-23/h3-10H,2H2,1H3
InChIKeyPVPPZZNQRUVVBP-UHFFFAOYSA-N
MW376.34 g/mol
LogP5.03
Rot. Bonds4

About [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate

[4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate (PubChem CID 67432728) has the molecular formula C21H13FN2O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate
PubChem CID67432728
Molecular FormulaC21H13FN2O4
Molecular Weight376.34 g/mol
Exact Mass376.09
IUPAC Name[4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-c2cc(F)cc(C#N)c2)c(-c2cccc(C#N)c2)o1
InChIInChI=1S/C21H13FN2O4/c1-2-26-21(25)28-19-10-18(16-7-14(12-24)8-17(22)9-16)20(27-19)15-5-3-4-13(6-15)11-23/h3-10H,2H2,1H3
InChIKeyPVPPZZNQRUVVBP-UHFFFAOYSA-N
XLogP5.03
TPSA96.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate?
The IUPAC name of [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate (CID 67432728) is [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate.
What is the SMILES notation for [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate?
The canonical SMILES for [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate is CCOC(=O)Oc1cc(-c2cc(F)cc(C#N)c2)c(-c2cccc(C#N)c2)o1.
What is the InChIKey of [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate?
The InChIKey is PVPPZZNQRUVVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O4/c1-2-26-21(25)28-19-10-18(16-7-14(12-24)8-17(22)9-16)20(27-19)15-5-3-4-13(6-15)11-23/h3-10H,2H2,1H3.
What are the key properties of [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate?
[4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate has a molecular weight of 376.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate is sourced from PubChem (CID 67432728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).