5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene

C25H26BrFO2 — CID 68955167

IUPAC5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene
SMILESCOCOc1ccc(Cc2c(C)cc(CBr)cc2C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H26BrFO2/c1-17-10-21(15-26)11-18(2)24(17)14-20-6-9-25(29-16-28-3)22(13-20)12-19-4-7-23(27)8-5-19/h4-11,13H,12,14-16H2,1-3H3
InChIKeyAFSDMLWKPPRMPH-UHFFFAOYSA-N
MW457.38 g/mol
LogP6.50
Rot. Bonds8

About 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene

5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene (PubChem CID 68955167) has the molecular formula C25H26BrFO2 and a molecular weight of 457.38 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene
PubChem CID68955167
Molecular FormulaC25H26BrFO2
Molecular Weight457.38 g/mol
Exact Mass456.11
IUPAC Name5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene
SMILESCOCOc1ccc(Cc2c(C)cc(CBr)cc2C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H26BrFO2/c1-17-10-21(15-26)11-18(2)24(17)14-20-6-9-25(29-16-28-3)22(13-20)12-19-4-7-23(27)8-5-19/h4-11,13H,12,14-16H2,1-3H3
InChIKeyAFSDMLWKPPRMPH-UHFFFAOYSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(bromomethyl)-2-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-1,3-dimethylbenzene
CID 66762412
2-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]phenol
CID 175256749
benzyl N-[[ethoxy(methyl)phosphoryl]methyl]-N-[4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenyl]carbamate
CID 68958780
2-ethyl-4-fluoro-1-(methoxymethoxy)benzene
CID 177170323
4-[(2,6-dimethylphenyl)methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 141114288
2-[(4-fluorophenyl)methyl]-1,3-dimethylbenzene
CID 158519534
2-(2-chloroethyl)-4-fluoro-1-(methoxymethoxy)benzene
CID 175391169
2-(bromomethyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 89437019
2-[5-fluoro-2-(methoxymethoxy)phenyl]acetonitrile
CID 67282069
3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642918
5-(bromomethyl)-2-[(2,5-difluorophenyl)methoxy]-1,3-dimethylbenzene
CID 63535162
2-(bromomethyl)-1-[(4-fluorophenyl)methoxy]-4-methylbenzene
CID 63535072

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene?
The IUPAC name of 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene (CID 68955167) is 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene.
What is the SMILES notation for 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene?
The canonical SMILES for 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene is COCOc1ccc(Cc2c(C)cc(CBr)cc2C)cc1Cc1ccc(F)cc1.
What is the InChIKey of 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene?
The InChIKey is AFSDMLWKPPRMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFO2/c1-17-10-21(15-26)11-18(2)24(17)14-20-6-9-25(29-16-28-3)22(13-20)12-19-4-7-23(27)8-5-19/h4-11,13H,12,14-16H2,1-3H3.
What are the key properties of 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene?
5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene has a molecular weight of 457.38 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)phenyl]methyl]-1,3-dimethylbenzene is sourced from PubChem (CID 68955167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).