[4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate

C18H19ClN2O3 — CID 70517950

IUPAC[4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(C)N(C)C(C)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-5-23-18(22)24-17-12(3)21(4)11(2)14(10-20)16(17)13-8-6-7-9-15(13)19/h6-9,16H,5H2,1-4H3
InChIKeyQHFMEXOYQRPMIN-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.57
Rot. Bonds3

About [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate

[4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate (PubChem CID 70517950) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate
PubChem CID70517950
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(C)N(C)C(C)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-5-23-18(22)24-17-12(3)21(4)11(2)14(10-20)16(17)13-8-6-7-9-15(13)19/h6-9,16H,5H2,1-4H3
InChIKeyQHFMEXOYQRPMIN-UHFFFAOYSA-N
XLogP4.57
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate?
The IUPAC name of [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate (CID 70517950) is [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate.
What is the SMILES notation for [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate?
The canonical SMILES for [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate is CCOC(=O)OC1=C(C)N(C)C(C)=C(C#N)C1c1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate?
The InChIKey is QHFMEXOYQRPMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-5-23-18(22)24-17-12(3)21(4)11(2)14(10-20)16(17)13-8-6-7-9-15(13)19/h6-9,16H,5H2,1-4H3.
What are the key properties of [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate?
[4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate has a molecular weight of 346.81 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-5-cyano-1,2,6-trimethyl-4H-pyridin-3-yl] ethyl carbonate is sourced from PubChem (CID 70517950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).