diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate

C20H12BrClO4 — CID 154131158

IUPACdiphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)c(Br)c1Cl
InChIInChI=1S/C20H12BrClO4/c21-17-15(19(23)25-13-7-3-1-4-8-13)11-12-16(18(17)22)20(24)26-14-9-5-2-6-10-14/h1-12H
InChIKeyWVQQGULCGZTSDC-UHFFFAOYSA-N
MW431.67 g/mol
LogP5.54
Rot. Bonds4

About diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate

diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate (PubChem CID 154131158) has the molecular formula C20H12BrClO4 and a molecular weight of 431.67 g/mol. Its IUPAC name is diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate
PubChem CID154131158
Molecular FormulaC20H12BrClO4
Molecular Weight431.67 g/mol
Exact Mass429.96
IUPAC Namediphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate
SMILESO=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)c(Br)c1Cl
InChIInChI=1S/C20H12BrClO4/c21-17-15(19(23)25-13-7-3-1-4-8-13)11-12-16(18(17)22)20(24)26-14-9-5-2-6-10-14/h1-12H
InChIKeyWVQQGULCGZTSDC-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 55.54
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 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
3-bromo-4-phenoxycarbonylbenzoic acid
CID 139624346
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
phenyl 2-iodobenzoate
CID 11416063
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 2-acetylbenzoate
CID 102060857
phenyl 2-(chloromethyl)benzoate
CID 19609280
iron;phenyl carbonochloridate
CID 159914445
phenyl 3-(benzenesulfonamido)-2-chlorobenzoate
CID 67598527
phenyl 2-phenoxybenzoate
CID 2471273

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate?
The IUPAC name of diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate (CID 154131158) is diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate.
What is the SMILES notation for diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate?
The canonical SMILES for diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate is O=C(Oc1ccccc1)c1ccc(C(=O)Oc2ccccc2)c(Br)c1Cl.
What is the InChIKey of diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate?
The InChIKey is WVQQGULCGZTSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClO4/c21-17-15(19(23)25-13-7-3-1-4-8-13)11-12-16(18(17)22)20(24)26-14-9-5-2-6-10-14/h1-12H.
What are the key properties of diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate?
diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate has a molecular weight of 431.67 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 154131158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).