diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate

C20H12Cl2O4 — CID 154094217

IUPACdiphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1)c1cc(Cl)c(C(=O)Oc2ccccc2)cc1Cl
InChIInChI=1S/C20H12Cl2O4/c21-17-12-16(20(24)26-14-9-5-2-6-10-14)18(22)11-15(17)19(23)25-13-7-3-1-4-8-13/h1-12H
InChIKeyCVLQGYXIMHRRAJ-UHFFFAOYSA-N
MW387.22 g/mol
LogP5.43
Rot. Bonds4

About diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate

diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate (PubChem CID 154094217) has the molecular formula C20H12Cl2O4 and a molecular weight of 387.22 g/mol. Its IUPAC name is diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
PubChem CID154094217
Molecular FormulaC20H12Cl2O4
Molecular Weight387.22 g/mol
Exact Mass386.01
IUPAC Namediphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1)c1cc(Cl)c(C(=O)Oc2ccccc2)cc1Cl
InChIInChI=1S/C20H12Cl2O4/c21-17-12-16(20(24)26-14-9-5-2-6-10-14)18(22)11-15(17)19(23)25-13-7-3-1-4-8-13/h1-12H
InChIKeyCVLQGYXIMHRRAJ-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate
CID 154131158
phenyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2668421
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
phenyl 2-iodobenzoate
CID 11416063
phenyl 2-acetylbenzoate
CID 102060857
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 2-(chloromethyl)benzoate
CID 19609280
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
3-(2,4-dichlorobenzoyl)oxybenzoic acid
CID 54854766

Frequently Asked Questions

What is the IUPAC name of diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate?
The IUPAC name of diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate (CID 154094217) is diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate.
What is the SMILES notation for diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate?
The canonical SMILES for diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate is O=C(Oc1ccccc1)c1cc(Cl)c(C(=O)Oc2ccccc2)cc1Cl.
What is the InChIKey of diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate?
The InChIKey is CVLQGYXIMHRRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2O4/c21-17-12-16(20(24)26-14-9-5-2-6-10-14)18(22)11-15(17)19(23)25-13-7-3-1-4-8-13/h1-12H.
What are the key properties of diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate?
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate has a molecular weight of 387.22 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 154094217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).