5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one

C23H23BrO2 — CID 135028496

IUPAC5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one
SMILESO=C1OC(C(Br)=C2CCCCC2)CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23BrO2/c24-21(17-10-4-1-5-11-17)20-16-23(22(25)26-20,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h2-3,6-9,12-15,20H,1,4-5,10-11,16H2
InChIKeyUCIWCJRXNMDFJJ-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.90
Rot. Bonds3

About 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one

5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one (PubChem CID 135028496) has the molecular formula C23H23BrO2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one.

Molecular Properties

Compound Name5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one
PubChem CID135028496
Molecular FormulaC23H23BrO2
Molecular Weight411.34 g/mol
Exact Mass410.09
IUPAC Name5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one
SMILESO=C1OC(C(Br)=C2CCCCC2)CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23BrO2/c24-21(17-10-4-1-5-11-17)20-16-23(22(25)26-20,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h2-3,6-9,12-15,20H,1,4-5,10-11,16H2
InChIKeyUCIWCJRXNMDFJJ-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(bromomethyl)-3-(2-hydroxyphenyl)-3-phenyloxolan-2-one
CID 6432783
5-[(2,5-dimethylimidazol-1-yl)methyl]-3,3-diphenyloxolan-2-one
CID 15016078
chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate
CID 67925219
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 59885970
5-[(4-methylpyrazol-1-yl)methyl]-3,3-diphenyloxolan-2-one
CID 11724326
2-(1-bromoethenyl)-2-phenylcyclohexan-1-one
CID 102390499
2-(bromomethyl)-2-phenylcyclotridecan-1-one
CID 132609011
3,3,5,5-tetraphenylcyclopentane-1,2-dione
CID 141043374
(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane
CID 158370028
5-[(3-methylimidazol-3-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one bromide
CID 10093139
cis-(1R,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252591

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one?
The IUPAC name of 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one (CID 135028496) is 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one.
What is the SMILES notation for 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one?
The canonical SMILES for 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one is O=C1OC(C(Br)=C2CCCCC2)CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one?
The InChIKey is UCIWCJRXNMDFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrO2/c24-21(17-10-4-1-5-11-17)20-16-23(22(25)26-20,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h2-3,6-9,12-15,20H,1,4-5,10-11,16H2.
What are the key properties of 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one?
5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one has a molecular weight of 411.34 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(cyclohexylidene)methyl]-3,3-diphenyloxolan-2-one is sourced from PubChem (CID 135028496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).