diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate

C24H20Cl2O4 — CID 138461804

IUPACdiethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)c(C(=O)OCC)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H20Cl2O4/c1-3-29-23(27)20-14-19(17-7-5-6-8-22(17)26)21(24(28)30-4-2)13-18(20)15-9-11-16(25)12-10-15/h5-14H,3-4H2,1-2H3
InChIKeyLBVBPMTVOCRQKW-UHFFFAOYSA-N
MW443.33 g/mol
LogP6.68
Rot. Bonds6

About diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate

diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate (PubChem CID 138461804) has the molecular formula C24H20Cl2O4 and a molecular weight of 443.33 g/mol. Its IUPAC name is diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
PubChem CID138461804
Molecular FormulaC24H20Cl2O4
Molecular Weight443.33 g/mol
Exact Mass442.07
IUPAC Namediethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)c(C(=O)OCC)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H20Cl2O4/c1-3-29-23(27)20-14-19(17-7-5-6-8-22(17)26)21(24(28)30-4-2)13-18(20)15-9-11-16(25)12-10-15/h5-14H,3-4H2,1-2H3
InChIKeyLBVBPMTVOCRQKW-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate
CID 138455792
ethyl 2-(2,4-dichlorophenyl)-5-phenyl-4-propanoylbenzoate
CID 142540959
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate
CID 138455767
ethyl 4-acetamido-2-(4-chlorophenyl)benzoate
CID 139893211
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 5-(4-chlorophenyl)-3-phenylfuran-2-carboxylate
CID 24751968
ethyl 4-(2,3-dichlorophenyl)-2-fluorobenzoate
CID 134617655
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
CID 143972666
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate (CID 138461804) is diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2ccccc2Cl)c(C(=O)OCC)cc1-c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate?
The InChIKey is LBVBPMTVOCRQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2O4/c1-3-29-23(27)20-14-19(17-7-5-6-8-22(17)26)21(24(28)30-4-2)13-18(20)15-9-11-16(25)12-10-15/h5-14H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate?
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate has a molecular weight of 443.33 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 138461804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).