[[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid

C17H16BrF2O6P — CID 10139762

IUPAC[[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(COCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C17H16BrF2O6P/c1-25-16(21)13-5-2-11(3-6-13)9-26-10-12-4-7-14(15(18)8-12)17(19,20)27(22,23)24/h2-8H,9-10H2,1H3,(H2,22,23,24)
InChIKeyXXMGGRDUOVUBGM-UHFFFAOYSA-N
MW465.18 g/mol
LogP4.18
Rot. Bonds7

About [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10139762) has the molecular formula C17H16BrF2O6P and a molecular weight of 465.18 g/mol. Its IUPAC name is [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10139762
Molecular FormulaC17H16BrF2O6P
Molecular Weight465.18 g/mol
Exact Mass463.98
IUPAC Name[[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(COCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C17H16BrF2O6P/c1-25-16(21)13-5-2-11(3-6-13)9-26-10-12-4-7-14(15(18)8-12)17(19,20)27(22,23)24/h2-8H,9-10H2,1H3,(H2,22,23,24)
InChIKeyXXMGGRDUOVUBGM-UHFFFAOYSA-N
XLogP4.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.18
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-bromo-4-(trifluoromethyl)benzoate
CID 10924040
Dimethyl 2-bromoterephthalate
CID 87741
Ethyl 4-(5-bromo-2-fluorophenyl)benzoate
CID 124086571
Methyl 2-bromo-4-(trifluoromethyl)benzoate
CID 46311084
Methyl 3-bromo-4-(methoxymethyl)benzoate
CID 81429572
Ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate
CID 155560447
Benzyl 4-[dimethoxyphosphoryl(difluoro)methyl]benzoate
CID 10761648
Diethyl 2-bromoterephthalate
CID 11033938
Ethyl 2-bromo-4-(trifluoromethyl)benzoate
CID 15766264
Terephthalic acid, 2-bromo-5-fluorobenzyl ethyl ester
CID 91727138
Terephthalic acid, 2-bromo-5-fluorobenzyl propyl ester
CID 91731523
Terephthalic acid, 4-bromo-2,6-difluorobenzyl ethyl ester
CID 91733722

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10139762) is [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(COCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is XXMGGRDUOVUBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2O6P/c1-25-16(21)13-5-2-11(3-6-13)9-26-10-12-4-7-14(15(18)8-12)17(19,20)27(22,23)24/h2-8H,9-10H2,1H3,(H2,22,23,24).
What are the key properties of [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 465.18 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4-methoxycarbonylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10139762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).