[4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate

C19H12ClF3N2O4 — CID 69387295

IUPAC[4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2cc(F)c(F)c(F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C19H12ClF3N2O4/c1-2-27-19(26)29-15-9-24-17(10-7-12(21)16(23)13(22)8-10)25-18(15)28-14-6-4-3-5-11(14)20/h3-9H,2H2,1H3
InChIKeyKCFQRKUXPXORDP-UHFFFAOYSA-N
MW424.76 g/mol
LogP5.54
Rot. Bonds5

About [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate

[4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate (PubChem CID 69387295) has the molecular formula C19H12ClF3N2O4 and a molecular weight of 424.76 g/mol. Its IUPAC name is [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate
PubChem CID69387295
Molecular FormulaC19H12ClF3N2O4
Molecular Weight424.76 g/mol
Exact Mass424.04
IUPAC Name[4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate
SMILESCCOC(=O)Oc1cnc(-c2cc(F)c(F)c(F)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C19H12ClF3N2O4/c1-2-27-19(26)29-15-9-24-17(10-7-12(21)16(23)13(22)8-10)25-18(15)28-14-6-4-3-5-11(14)20/h3-9H,2H2,1H3
InChIKeyKCFQRKUXPXORDP-UHFFFAOYSA-N
XLogP5.54
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate?
The IUPAC name of [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate (CID 69387295) is [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate.
What is the SMILES notation for [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate?
The canonical SMILES for [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate is CCOC(=O)Oc1cnc(-c2cc(F)c(F)c(F)c2)nc1Oc1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate?
The InChIKey is KCFQRKUXPXORDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O4/c1-2-27-19(26)29-15-9-24-17(10-7-12(21)16(23)13(22)8-10)25-18(15)28-14-6-4-3-5-11(14)20/h3-9H,2H2,1H3.
What are the key properties of [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate?
[4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate has a molecular weight of 424.76 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenoxy)-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl] ethyl carbonate is sourced from PubChem (CID 69387295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).