1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C24H22BrClF2O3 — CID 67825820

IUPAC1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(Br)c(Cl)c1OC(F)F
InChIInChI=1S/C24H22BrClF2O3/c1-24(2,19-11-12-20(25)21(26)22(19)31-23(27)28)15-29-14-16-7-6-10-18(13-16)30-17-8-4-3-5-9-17/h3-13,23H,14-15H2,1-2H3
InChIKeyWJEFEKZBRAJROY-UHFFFAOYSA-N
MW511.79 g/mol
LogP7.99
Rot. Bonds9

About 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 67825820) has the molecular formula C24H22BrClF2O3 and a molecular weight of 511.79 g/mol. Its IUPAC name is 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID67825820
Molecular FormulaC24H22BrClF2O3
Molecular Weight511.79 g/mol
Exact Mass510.04
IUPAC Name1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(Br)c(Cl)c1OC(F)F
InChIInChI=1S/C24H22BrClF2O3/c1-24(2,19-11-12-20(25)21(26)22(19)31-23(27)28)15-29-14-16-7-6-10-18(13-16)30-17-8-4-3-5-9-17/h3-13,23H,14-15H2,1-2H3
InChIKeyWJEFEKZBRAJROY-UHFFFAOYSA-N
XLogP7.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636479
1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 19880749
2-bromo-1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636498
1-bromo-2-chloro-3-(difluoromethoxy)-4-(2-methylpentan-2-yl)benzene
CID 139609334
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636486
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 13194645
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
2-chloro-1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067183
1-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenyl]ethanone
CID 3067165
1-[(Z)-but-2-en-2-yl]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 20840945
1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
CID 152671772

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 67825820) is 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(Br)c(Cl)c1OC(F)F.
What is the InChIKey of 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is WJEFEKZBRAJROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClF2O3/c1-24(2,19-11-12-20(25)21(26)22(19)31-23(27)28)15-29-14-16-7-6-10-18(13-16)30-17-8-4-3-5-9-17/h3-13,23H,14-15H2,1-2H3.
What are the key properties of 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 511.79 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 67825820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).