5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione

C38H22Cl4N4O7 — CID 87887897

IUPAC5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione
SMILESCCOC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)O.O=C1OC(=O)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H14Cl2N2O4.C18H8Cl2N2O3/c1-2-28-20(27)18-17(19(25)26)23-15(11-3-7-13(21)8-4-11)16(24-18)12-5-9-14(22)10-6-12;19-11-5-1-9(2-6-11)13-14(10-3-7-12(20)8-4-10)22-16-15(21-13)17(23)25-18(16)24/h3-10H,2H2,1H3,(H,25,26);1-8H
InChIKeyAOGMPKWLOMVWSF-UHFFFAOYSA-N
MW788.43 g/mol
LogP9.42
Rot. Bonds7

About 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione

5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione (PubChem CID 87887897) has the molecular formula C38H22Cl4N4O7 and a molecular weight of 788.43 g/mol. Its IUPAC name is 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione.

Molecular Properties

Compound Name5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione
PubChem CID87887897
Molecular FormulaC38H22Cl4N4O7
Molecular Weight788.43 g/mol
Exact Mass786.02
IUPAC Name5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione
SMILESCCOC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)O.O=C1OC(=O)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc21
InChIInChI=1S/C20H14Cl2N2O4.C18H8Cl2N2O3/c1-2-28-20(27)18-17(19(25)26)23-15(11-3-7-13(21)8-4-11)16(24-18)12-5-9-14(22)10-6-12;19-11-5-1-9(2-6-11)13-14(10-3-7-12(20)8-4-10)22-16-15(21-13)17(23)25-18(16)24/h3-10H,2H2,1H3,(H,25,26);1-8H
InChIKeyAOGMPKWLOMVWSF-UHFFFAOYSA-N
XLogP9.42
TPSA158.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.43
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione?
The IUPAC name of 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione (CID 87887897) is 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione.
What is the SMILES notation for 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione?
The canonical SMILES for 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione is CCOC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)O.O=C1OC(=O)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc21.
What is the InChIKey of 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione?
The InChIKey is AOGMPKWLOMVWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4.C18H8Cl2N2O3/c1-2-28-20(27)18-17(19(25)26)23-15(11-3-7-13(21)8-4-11)16(24-18)12-5-9-14(22)10-6-12;19-11-5-1-9(2-6-11)13-14(10-3-7-12(20)8-4-10)22-16-15(21-13)17(23)25-18(16)24/h3-10H,2H2,1H3,(H,25,26);1-8H.
What are the key properties of 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione?
5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione has a molecular weight of 788.43 g/mol, XLogP of 9.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione is sourced from PubChem (CID 87887897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).