ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate

C36H23Cl2NO4 — CID 122377320

IUPACethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate
SMILESCCOC(=O)c1c(C#N)c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)c1ccccc1
InChIInChI=1S/C36H23Cl2NO4/c1-2-43-36(42)32-28(21-39)31(34(40)24-9-5-3-6-10-24)29(22-13-17-26(37)18-14-22)30(23-15-19-27(38)20-16-23)33(32)35(41)25-11-7-4-8-12-25/h3-20H,2H2,1H3
InChIKeyOYVLYROBKMOBLY-UHFFFAOYSA-N
MW604.49 g/mol
LogP8.84
Rot. Bonds8

About ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate

ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate (PubChem CID 122377320) has the molecular formula C36H23Cl2NO4 and a molecular weight of 604.49 g/mol. Its IUPAC name is ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate.

Molecular Properties

Compound Nameethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate
PubChem CID122377320
Molecular FormulaC36H23Cl2NO4
Molecular Weight604.49 g/mol
Exact Mass603.10
IUPAC Nameethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate
SMILESCCOC(=O)c1c(C#N)c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)c1ccccc1
InChIInChI=1S/C36H23Cl2NO4/c1-2-43-36(42)32-28(21-39)31(34(40)24-9-5-3-6-10-24)29(22-13-17-26(37)18-14-22)30(23-15-19-27(38)20-16-23)33(32)35(41)25-11-7-4-8-12-25/h3-20H,2H2,1H3
InChIKeyOYVLYROBKMOBLY-UHFFFAOYSA-N
XLogP8.84
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
CID 176980515
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 3-[4-(3-chlorobenzoyl)phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70334726
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 2,4-dichloro-6-cyanobenzoate
CID 134650108
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate?
The IUPAC name of ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate (CID 122377320) is ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate.
What is the SMILES notation for ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate?
The canonical SMILES for ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate is CCOC(=O)c1c(C#N)c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C(=O)c1ccccc1.
What is the InChIKey of ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate?
The InChIKey is OYVLYROBKMOBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23Cl2NO4/c1-2-43-36(42)32-28(21-39)31(34(40)24-9-5-3-6-10-24)29(22-13-17-26(37)18-14-22)30(23-15-19-27(38)20-16-23)33(32)35(41)25-11-7-4-8-12-25/h3-20H,2H2,1H3.
What are the key properties of ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate?
ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate has a molecular weight of 604.49 g/mol, XLogP of 8.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate is sourced from PubChem (CID 122377320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).