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

C20H13ClFNO4 — CID 67436020

IUPAC[4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-c2cc(F)cc(Cl)c2)c(-c2cccc(C#N)c2)o1
InChIInChI=1S/C20H13ClFNO4/c1-2-25-20(24)27-18-10-17(14-7-15(21)9-16(22)8-14)19(26-18)13-5-3-4-12(6-13)11-23/h3-10H,2H2,1H3
InChIKeyOVRIPVWIQNEMME-UHFFFAOYSA-N
MW385.78 g/mol
LogP5.81
Rot. Bonds4

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

[4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate (PubChem CID 67436020) has the molecular formula C20H13ClFNO4 and a molecular weight of 385.78 g/mol. Its IUPAC name is [4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate
PubChem CID67436020
Molecular FormulaC20H13ClFNO4
Molecular Weight385.78 g/mol
Exact Mass385.05
IUPAC Name[4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-c2cc(F)cc(Cl)c2)c(-c2cccc(C#N)c2)o1
InChIInChI=1S/C20H13ClFNO4/c1-2-25-20(24)27-18-10-17(14-7-15(21)9-16(22)8-14)19(26-18)13-5-3-4-12(6-13)11-23/h3-10H,2H2,1H3
InChIKeyOVRIPVWIQNEMME-UHFFFAOYSA-N
XLogP5.81
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.78
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate?
The IUPAC name of [4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate (CID 67436020) is [4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate.
What is the SMILES notation for [4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate?
The canonical SMILES for [4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate is CCOC(=O)Oc1cc(-c2cc(F)cc(Cl)c2)c(-c2cccc(C#N)c2)o1.
What is the InChIKey of [4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate?
The InChIKey is OVRIPVWIQNEMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO4/c1-2-25-20(24)27-18-10-17(14-7-15(21)9-16(22)8-14)19(26-18)13-5-3-4-12(6-13)11-23/h3-10H,2H2,1H3.
What are the key properties of [4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate?
[4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate has a molecular weight of 385.78 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-5-fluorophenyl)-5-(3-cyanophenyl)furan-2-yl] ethyl carbonate is sourced from PubChem (CID 67436020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).