dibenzyl 4-bromobenzene-1,2-dicarboxylate

C22H17BrO4 — CID 23134371

IUPACdibenzyl 4-bromobenzene-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)c1ccc(Br)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H17BrO4/c23-18-11-12-19(21(24)26-14-16-7-3-1-4-8-16)20(13-18)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyAFJAUYZZISXNEU-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.16
Rot. Bonds6

About dibenzyl 4-bromobenzene-1,2-dicarboxylate

dibenzyl 4-bromobenzene-1,2-dicarboxylate (PubChem CID 23134371) has the molecular formula C22H17BrO4 and a molecular weight of 425.28 g/mol. Its IUPAC name is dibenzyl 4-bromobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-bromobenzene-1,2-dicarboxylate
PubChem CID23134371
Molecular FormulaC22H17BrO4
Molecular Weight425.28 g/mol
Exact Mass424.03
IUPAC Namedibenzyl 4-bromobenzene-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)c1ccc(Br)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H17BrO4/c23-18-11-12-19(21(24)26-14-16-7-3-1-4-8-16)20(13-18)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyAFJAUYZZISXNEU-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 4-bromo-2-piperidin-1-ylbenzoate
CID 155908751
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
benzyl 4-bromobenzoate
CID 603177
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
[4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate
CID 1307574
5-bromo-2-(phenylmethoxymethyl)benzoic acid
CID 102538116
benzyl 2-bromo-5-iodobenzoate
CID 59166567
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-bromobenzene-1,2-dicarboxylate?
The IUPAC name of dibenzyl 4-bromobenzene-1,2-dicarboxylate (CID 23134371) is dibenzyl 4-bromobenzene-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 4-bromobenzene-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 4-bromobenzene-1,2-dicarboxylate is O=C(OCc1ccccc1)c1ccc(Br)cc1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4-bromobenzene-1,2-dicarboxylate?
The InChIKey is AFJAUYZZISXNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO4/c23-18-11-12-19(21(24)26-14-16-7-3-1-4-8-16)20(13-18)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15H2.
What are the key properties of dibenzyl 4-bromobenzene-1,2-dicarboxylate?
dibenzyl 4-bromobenzene-1,2-dicarboxylate has a molecular weight of 425.28 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-bromobenzene-1,2-dicarboxylate is sourced from PubChem (CID 23134371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).