4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid

C27H24BrF2N2O8P — CID 11498352

IUPAC4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
SMILESCOc1cc(Cn2cc(-c3ccc(C(=O)O)cc3)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc(OC)c1
InChIInChI=1S/C27H24BrF2N2O8P/c1-39-20-9-17(10-21(12-20)40-2)13-31-15-24(18-4-6-19(7-5-18)25(33)34)32(26(31)35)14-16-3-8-22(23(28)11-16)27(29,30)41(36,37)38/h3-12,15H,13-14H2,1-2H3,(H,33,34)(H2,36,37,38)
InChIKeyDEROZQAAEAFGMB-UHFFFAOYSA-N
MW653.37 g/mol
LogP5.12
Rot. Bonds10

About 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid

4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid (PubChem CID 11498352) has the molecular formula C27H24BrF2N2O8P and a molecular weight of 653.37 g/mol. Its IUPAC name is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
PubChem CID11498352
Molecular FormulaC27H24BrF2N2O8P
Molecular Weight653.37 g/mol
Exact Mass652.04
IUPAC Name4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
SMILESCOc1cc(Cn2cc(-c3ccc(C(=O)O)cc3)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc(OC)c1
InChIInChI=1S/C27H24BrF2N2O8P/c1-39-20-9-17(10-21(12-20)40-2)13-31-15-24(18-4-6-19(7-5-18)25(33)34)32(26(31)35)14-16-3-8-22(23(28)11-16)27(29,30)41(36,37)38/h3-12,15H,13-14H2,1-2H3,(H,33,34)(H2,36,37,38)
InChIKeyDEROZQAAEAFGMB-UHFFFAOYSA-N
XLogP5.12
TPSA140.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.37
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[2-Bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527304
[[2-Bromo-4-[[3-[(3,5-dimethoxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527588
4-{3-Benzyl-1-[3-bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid methyl ester
CID 11628658
[[2-Bromo-4-[[3-[(4-hydroxyphenyl)methyl]-5-(4-methoxycarbonylphenyl)-2-oxoimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11700108
4-{1-Benzyl-3-[3-bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid methyl ester
CID 11714191
4-[3-[[3-Bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
CID 69233676
Methyl 4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoate
CID 69233999

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid (CID 11498352) is 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid is COc1cc(Cn2cc(-c3ccc(C(=O)O)cc3)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c2=O)cc(OC)c1.
What is the InChIKey of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
The InChIKey is DEROZQAAEAFGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF2N2O8P/c1-39-20-9-17(10-21(12-20)40-2)13-31-15-24(18-4-6-19(7-5-18)25(33)34)32(26(31)35)14-16-3-8-22(23(28)11-16)27(29,30)41(36,37)38/h3-12,15H,13-14H2,1-2H3,(H,33,34)(H2,36,37,38).
What are the key properties of 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid?
4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid has a molecular weight of 653.37 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid is sourced from PubChem (CID 11498352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).