trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid

C25H21BrO4 — CID 156666228

IUPACtrans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1[C@@H](c2ccccc2)C(C(=O)OCc2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H21BrO4/c26-19-13-11-16(12-14-19)15-30-25(29)23-20(17-7-3-1-4-8-17)22(24(27)28)21(23)18-9-5-2-6-10-18/h1-14,20-23H,15H2,(H,27,28)/t20-,21-,22?,23?/m1/s1
InChIKeyTUIVMGPGCGTISM-KBFCKHRLSA-N
MW465.34 g/mol
LogP5.39
Rot. Bonds6

About trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid

trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 156666228) has the molecular formula C25H21BrO4 and a molecular weight of 465.34 g/mol. Its IUPAC name is trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID156666228
Molecular FormulaC25H21BrO4
Molecular Weight465.34 g/mol
Exact Mass464.06
IUPAC Nametrans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1[C@@H](c2ccccc2)C(C(=O)OCc2ccc(Br)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H21BrO4/c26-19-13-11-16(12-14-19)15-30-25(29)23-20(17-7-3-1-4-8-17)22(24(27)28)21(23)18-9-5-2-6-10-18/h1-14,20-23H,15H2,(H,27,28)/t20-,21-,22?,23?/m1/s1
InChIKeyTUIVMGPGCGTISM-KBFCKHRLSA-N
XLogP5.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
trans-(2S,4S)-3-(2-hydroxyethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7438662
bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11802708
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid (CID 156666228) is trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid is O=C(O)C1[C@@H](c2ccccc2)C(C(=O)OCc2ccc(Br)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is TUIVMGPGCGTISM-KBFCKHRLSA-N. The full InChI is InChI=1S/C25H21BrO4/c26-19-13-11-16(12-14-19)15-30-25(29)23-20(17-7-3-1-4-8-17)22(24(27)28)21(23)18-9-5-2-6-10-18/h1-14,20-23H,15H2,(H,27,28)/t20-,21-,22?,23?/m1/s1.
What are the key properties of trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid?
trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 465.34 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 156666228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).