[2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate

C19H18FNO4 — CID 50908021

IUPAC[2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate
SMILESCCCc1cc(C#N)c(-c2ccccc2OC(=O)OCC)c(F)c1O
InChIInChI=1S/C19H18FNO4/c1-3-7-12-10-13(11-21)16(17(20)18(12)22)14-8-5-6-9-15(14)25-19(23)24-4-2/h5-6,8-10,22H,3-4,7H2,1-2H3
InChIKeyGWEJPHGCJJIRTR-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.56
Rot. Bonds5

About [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate

[2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate (PubChem CID 50908021) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate.

Molecular Properties

Compound Name[2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate
PubChem CID50908021
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name[2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate
SMILESCCCc1cc(C#N)c(-c2ccccc2OC(=O)OCC)c(F)c1O
InChIInChI=1S/C19H18FNO4/c1-3-7-12-10-13(11-21)16(17(20)18(12)22)14-8-5-6-9-15(14)25-19(23)24-4-2/h5-6,8-10,22H,3-4,7H2,1-2H3
InChIKeyGWEJPHGCJJIRTR-UHFFFAOYSA-N
XLogP4.56
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate?
The IUPAC name of [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate (CID 50908021) is [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate.
What is the SMILES notation for [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate?
The canonical SMILES for [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate is CCCc1cc(C#N)c(-c2ccccc2OC(=O)OCC)c(F)c1O.
What is the InChIKey of [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate?
The InChIKey is GWEJPHGCJJIRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-3-7-12-10-13(11-21)16(17(20)18(12)22)14-8-5-6-9-15(14)25-19(23)24-4-2/h5-6,8-10,22H,3-4,7H2,1-2H3.
What are the key properties of [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate?
[2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate has a molecular weight of 343.35 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate is sourced from PubChem (CID 50908021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).