bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate

C20H10Br2F2O4 — CID 91742491

IUPACbis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccc(F)cc1Br)c1ccc(C(=O)Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C20H10Br2F2O4/c21-15-9-13(23)5-7-17(15)27-19(25)11-1-2-12(4-3-11)20(26)28-18-8-6-14(24)10-16(18)22/h1-10H
InChIKeyPHHWGOLPLPWOJA-UHFFFAOYSA-N
MW512.10 g/mol
LogP5.93
Rot. Bonds4

About bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate

bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate (PubChem CID 91742491) has the molecular formula C20H10Br2F2O4 and a molecular weight of 512.10 g/mol. Its IUPAC name is bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
PubChem CID91742491
Molecular FormulaC20H10Br2F2O4
Molecular Weight512.10 g/mol
Exact Mass509.89
IUPAC Namebis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
SMILESO=C(Oc1ccc(F)cc1Br)c1ccc(C(=O)Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C20H10Br2F2O4/c21-15-9-13(23)5-7-17(15)27-19(25)11-1-2-12(4-3-11)20(26)28-18-8-6-14(24)10-16(18)22/h1-10H
InChIKeyPHHWGOLPLPWOJA-UHFFFAOYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.10
LogP ≤ 55.93
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

(2-bromo-4-fluorophenyl) 4-methoxybenzoate
CID 530779
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 91733577
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
(2-bromo-4-fluorophenyl) butanoate
CID 537734
methyl 5-bromo-2-(4-fluorobenzoyl)oxybenzoate
CID 17339880
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
CID 16563059
4-(2-bromo-4-fluorophenoxy)-3-fluorobenzamide
CID 43232827
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747

Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate (CID 91742491) is bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate is O=C(Oc1ccc(F)cc1Br)c1ccc(C(=O)Oc2ccc(F)cc2Br)cc1.
What is the InChIKey of bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate?
The InChIKey is PHHWGOLPLPWOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2F2O4/c21-15-9-13(23)5-7-17(15)27-19(25)11-1-2-12(4-3-11)20(26)28-18-8-6-14(24)10-16(18)22/h1-10H.
What are the key properties of bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate?
bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate has a molecular weight of 512.10 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91742491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).