4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene

C29H26BrFO2 — CID 23352456

IUPAC4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C29H26BrFO2/c1-20(2)25-17-26(32-18-21-9-5-3-6-10-21)29(33-19-22-11-7-4-8-12-22)27(28(25)30)23-13-15-24(31)16-14-23/h3-17,20H,18-19H2,1-2H3
InChIKeyYMTCBTAVGMRKPK-UHFFFAOYSA-N
MW505.43 g/mol
LogP8.54
Rot. Bonds8

About 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene

4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene (PubChem CID 23352456) has the molecular formula C29H26BrFO2 and a molecular weight of 505.43 g/mol. Its IUPAC name is 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
PubChem CID23352456
Molecular FormulaC29H26BrFO2
Molecular Weight505.43 g/mol
Exact Mass504.11
IUPAC Name4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
SMILESCC(C)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C29H26BrFO2/c1-20(2)25-17-26(32-18-21-9-5-3-6-10-21)29(33-19-22-11-7-4-8-12-22)27(28(25)30)23-13-15-24(31)16-14-23/h3-17,20H,18-19H2,1-2H3
InChIKeyYMTCBTAVGMRKPK-UHFFFAOYSA-N
XLogP8.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.43
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene?
The IUPAC name of 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene (CID 23352456) is 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene is CC(C)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene?
The InChIKey is YMTCBTAVGMRKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrFO2/c1-20(2)25-17-26(32-18-21-9-5-3-6-10-21)29(33-19-22-11-7-4-8-12-22)27(28(25)30)23-13-15-24(31)16-14-23/h3-17,20H,18-19H2,1-2H3.
What are the key properties of 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene?
4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene has a molecular weight of 505.43 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene is sourced from PubChem (CID 23352456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).