ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate

C19H13Cl3N2O2 — CID 131866480

IUPACethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(Cl)c(-c3ccc(Cl)cc3)nc2Cl)cc1
InChIInChI=1S/C19H13Cl3N2O2/c1-2-26-19(25)13-5-3-11(4-6-13)15-17(21)24-16(18(22)23-15)12-7-9-14(20)10-8-12/h3-10H,2H2,1H3
InChIKeyLHXKUFOTFOXMNQ-UHFFFAOYSA-N
MW407.68 g/mol
LogP5.95
Rot. Bonds4

About ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate

ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate (PubChem CID 131866480) has the molecular formula C19H13Cl3N2O2 and a molecular weight of 407.68 g/mol. Its IUPAC name is ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
PubChem CID131866480
Molecular FormulaC19H13Cl3N2O2
Molecular Weight407.68 g/mol
Exact Mass406.00
IUPAC Nameethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(Cl)c(-c3ccc(Cl)cc3)nc2Cl)cc1
InChIInChI=1S/C19H13Cl3N2O2/c1-2-26-19(25)13-5-3-11(4-6-13)15-17(21)24-16(18(22)23-15)12-7-9-14(20)10-8-12/h3-10H,2H2,1H3
InChIKeyLHXKUFOTFOXMNQ-UHFFFAOYSA-N
XLogP5.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.68
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
ethyl 5,6-bis(4-chlorophenyl)-3-(hydroxymethyl)pyrazine-2-carboxylate
CID 69142158
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
ethyl 4-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 132531249
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(2-chloropyrimidin-4-yl)benzoate
CID 11065261
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate?
The IUPAC name of ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate (CID 131866480) is ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate is CCOC(=O)c1ccc(-c2nc(Cl)c(-c3ccc(Cl)cc3)nc2Cl)cc1.
What is the InChIKey of ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate?
The InChIKey is LHXKUFOTFOXMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O2/c1-2-26-19(25)13-5-3-11(4-6-13)15-17(21)24-16(18(22)23-15)12-7-9-14(20)10-8-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate?
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate has a molecular weight of 407.68 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate is sourced from PubChem (CID 131866480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).