1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene

C23H22BrFO2 — CID 21015050

IUPAC1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene
SMILESCOc1c(C)c(Br)c(C)c(C)c1-c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C23H22BrFO2/c1-14-15(2)22(24)16(3)23(26-4)21(14)18-10-11-20(19(25)12-18)27-13-17-8-6-5-7-9-17/h5-12H,13H2,1-4H3
InChIKeyJRSULRSNKWZUTO-UHFFFAOYSA-N
MW429.33 g/mol
LogP6.77
Rot. Bonds5

About 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene

1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene (PubChem CID 21015050) has the molecular formula C23H22BrFO2 and a molecular weight of 429.33 g/mol. Its IUPAC name is 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene.

Molecular Properties

Compound Name1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene
PubChem CID21015050
Molecular FormulaC23H22BrFO2
Molecular Weight429.33 g/mol
Exact Mass428.08
IUPAC Name1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene
SMILESCOc1c(C)c(Br)c(C)c(C)c1-c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C23H22BrFO2/c1-14-15(2)22(24)16(3)23(26-4)21(14)18-10-11-20(19(25)12-18)27-13-17-8-6-5-7-9-17/h5-12H,13H2,1-4H3
InChIKeyJRSULRSNKWZUTO-UHFFFAOYSA-N
XLogP6.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene?
The IUPAC name of 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene (CID 21015050) is 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene.
What is the SMILES notation for 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene?
The canonical SMILES for 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene is COc1c(C)c(Br)c(C)c(C)c1-c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene?
The InChIKey is JRSULRSNKWZUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFO2/c1-14-15(2)22(24)16(3)23(26-4)21(14)18-10-11-20(19(25)12-18)27-13-17-8-6-5-7-9-17/h5-12H,13H2,1-4H3.
What are the key properties of 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene?
1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene has a molecular weight of 429.33 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene is sourced from PubChem (CID 21015050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).