[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

C24H20BrF2N2O6P — CID 11519880

IUPAC[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccccc32)cc1
InChIInChI=1S/C24H20BrF2N2O6P/c1-35-22(30)17-9-6-15(7-10-17)13-28-20-4-2-3-5-21(20)29(23(28)31)14-16-8-11-18(19(25)12-16)24(26,27)36(32,33)34/h2-12H,13-14H2,1H3,(H2,32,33,34)
InChIKeyNNIWYZDUNNNKLB-UHFFFAOYSA-N
MW581.31 g/mol
LogP4.68
Rot. Bonds7

About [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11519880) has the molecular formula C24H20BrF2N2O6P and a molecular weight of 581.31 g/mol. Its IUPAC name is [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11519880
Molecular FormulaC24H20BrF2N2O6P
Molecular Weight581.31 g/mol
Exact Mass580.02
IUPAC Name[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccccc32)cc1
InChIInChI=1S/C24H20BrF2N2O6P/c1-35-22(30)17-9-6-15(7-10-17)13-28-20-4-2-3-5-21(20)29(23(28)31)14-16-8-11-18(19(25)12-16)24(26,27)36(32,33)34/h2-12H,13-14H2,1H3,(H2,32,33,34)
InChIKeyNNIWYZDUNNNKLB-UHFFFAOYSA-N
XLogP4.68
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.31
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11519880) is [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccccc32)cc1.
What is the InChIKey of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is NNIWYZDUNNNKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF2N2O6P/c1-35-22(30)17-9-6-15(7-10-17)13-28-20-4-2-3-5-21(20)29(23(28)31)14-16-8-11-18(19(25)12-16)24(26,27)36(32,33)34/h2-12H,13-14H2,1H3,(H2,32,33,34).
What are the key properties of [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 581.31 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11519880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).