1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine

C32H30BrF2O2P — CID 145168811

IUPAC1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine
SMILESCOc1c(F)c(Cc2ccc(P3(c4ccccc4)(c4ccccc4)C=CCCC3)cc2)c(F)c(OC)c1Br
InChIInChI=1S/C32H30BrF2O2P/c1-36-31-28(33)32(37-2)30(35)27(29(31)34)22-23-16-18-26(19-17-23)38(20-10-5-11-21-38,24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-4,6-10,12-20H,5,11,21-22H2,1-2H3
InChIKeyFSGUIXIGUOMPAM-UHFFFAOYSA-N
MW595.46 g/mol
LogP7.47
Rot. Bonds7

About 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine

1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine (PubChem CID 145168811) has the molecular formula C32H30BrF2O2P and a molecular weight of 595.46 g/mol. Its IUPAC name is 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine.

Molecular Properties

Compound Name1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine
PubChem CID145168811
Molecular FormulaC32H30BrF2O2P
Molecular Weight595.46 g/mol
Exact Mass594.11
IUPAC Name1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine
SMILESCOc1c(F)c(Cc2ccc(P3(c4ccccc4)(c4ccccc4)C=CCCC3)cc2)c(F)c(OC)c1Br
InChIInChI=1S/C32H30BrF2O2P/c1-36-31-28(33)32(37-2)30(35)27(29(31)34)22-23-16-18-26(19-17-23)38(20-10-5-11-21-38,24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-4,6-10,12-20H,5,11,21-22H2,1-2H3
InChIKeyFSGUIXIGUOMPAM-UHFFFAOYSA-N
XLogP7.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.46
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-lambda5-phosphane
CID 122604547
4-[2,4-Bis(phenylmethoxy)phenyl]-1-bromo-3,5-difluoro-2-methoxybenzene
CID 172156078
2-Bromo-5-(2,2-difluoropropyl)-1,3-bis(phenylmethoxy)benzene
CID 176321010
2-Bromo-5-(1,1-difluoropropyl)-1,3-bis(phenylmethoxy)benzene
CID 176321114
2-Bromo-5-methyl-1,3-bis(phenylmethoxy)benzene
CID 13529963
2-Bromo-1,3-dimethoxy-5-(1-phenylethenyl)benzene
CID 66842910
3,3''-((2-Bromo-1,3-phenylene)bis(oxy))di-1,1'-biphenyl
CID 118220039
CID 160384968
CID 160384968
2-Bromo-1,3-dimethoxybenzene;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-dimethoxybenzene;methane
CID 161565336
(4-Bromo-2,6-dimethoxyphenyl)methyl-chloro-triphenyl-lambda5-phosphane
CID 164719987
(4-Bromo-2,6-dimethoxyphenyl)methyl-triphenylphosphanium chloride
CID 166722612
2-Bromo-1,3-bis(phenylmethoxy)-5-propylbenzene
CID 172595637

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine?
The IUPAC name of 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine (CID 145168811) is 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine.
What is the SMILES notation for 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine?
The canonical SMILES for 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine is COc1c(F)c(Cc2ccc(P3(c4ccccc4)(c4ccccc4)C=CCCC3)cc2)c(F)c(OC)c1Br.
What is the InChIKey of 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine?
The InChIKey is FSGUIXIGUOMPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrF2O2P/c1-36-31-28(33)32(37-2)30(35)27(29(31)34)22-23-16-18-26(19-17-23)38(20-10-5-11-21-38,24-12-6-3-7-13-24)25-14-8-4-9-15-25/h3-4,6-10,12-20H,5,11,21-22H2,1-2H3.
What are the key properties of 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine?
1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine has a molecular weight of 595.46 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-2,6-difluoro-3,5-dimethoxyphenyl)methyl]phenyl]-1,1-diphenyl-3,4-dihydro-2H-1λ5-phosphinine is sourced from PubChem (CID 145168811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).