bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C36H28Br2O4 — CID 11802708

IUPACbis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCc1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)OCc2ccc(Br)cc2)[C@H]2C=C[C@@H]1C2=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H28Br2O4/c37-27-15-11-23(12-16-27)21-41-35(39)33-29-19-20-30(34(33)36(40)42-22-24-13-17-28(38)18-14-24)32(29)31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-20,29-30,33-34H,21-22H2/t29-,30+,33-,34-/m0/s1
InChIKeyKZVNMBQXNCZALQ-DDOVKQMLSA-N
MW684.42 g/mol
LogP8.55
Rot. Bonds8

About bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 11802708) has the molecular formula C36H28Br2O4 and a molecular weight of 684.42 g/mol. Its IUPAC name is bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID11802708
Molecular FormulaC36H28Br2O4
Molecular Weight684.42 g/mol
Exact Mass682.04
IUPAC Namebis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OCc1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)OCc2ccc(Br)cc2)[C@H]2C=C[C@@H]1C2=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H28Br2O4/c37-27-15-11-23(12-16-27)21-41-35(39)33-29-19-20-30(34(33)36(40)42-22-24-13-17-28(38)18-14-24)32(29)31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-20,29-30,33-34H,21-22H2/t29-,30+,33-,34-/m0/s1
InChIKeyKZVNMBQXNCZALQ-DDOVKQMLSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.42
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
CID 156666228
benzyl 4-bromobenzoate
CID 603177
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate
CID 169213519
benzyl benzoate
CID 2345
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102110796
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818

Frequently Asked Questions

What is the IUPAC name of bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 11802708) is bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is O=C(OCc1ccc(Br)cc1)[C@@H]1[C@@H](C(=O)OCc2ccc(Br)cc2)[C@H]2C=C[C@@H]1C2=C(c1ccccc1)c1ccccc1.
What is the InChIKey of bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is KZVNMBQXNCZALQ-DDOVKQMLSA-N. The full InChI is InChI=1S/C36H28Br2O4/c37-27-15-11-23(12-16-27)21-41-35(39)33-29-19-20-30(34(33)36(40)42-22-24-13-17-28(38)18-14-24)32(29)31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-20,29-30,33-34H,21-22H2/t29-,30+,33-,34-/m0/s1.
What are the key properties of bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 684.42 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 11802708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).