[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C27H26BrF2O7P — CID 59893432

IUPAC[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C27H26BrF2O7P/c1-18(2)37-26(32)35-17-36-38(33,34)27(29,30)23-14-13-19(16-24(23)28)15-22(20-9-5-3-6-10-20)25(31)21-11-7-4-8-12-21/h3-14,16,18,22H,15,17H2,1-2H3,(H,33,34)
InChIKeyNWVRQVLQUGEWCT-UHFFFAOYSA-N
MW611.37 g/mol
LogP7.43
Rot. Bonds11

About [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 59893432) has the molecular formula C27H26BrF2O7P and a molecular weight of 611.37 g/mol. Its IUPAC name is [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
PubChem CID59893432
Molecular FormulaC27H26BrF2O7P
Molecular Weight611.37 g/mol
Exact Mass610.06
IUPAC Name[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(C)OC(=O)OCOP(=O)(O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C27H26BrF2O7P/c1-18(2)37-26(32)35-17-36-38(33,34)27(29,30)23-14-13-19(16-24(23)28)15-22(20-9-5-3-6-10-20)25(31)21-11-7-4-8-12-21/h3-14,16,18,22H,15,17H2,1-2H3,(H,33,34)
InChIKeyNWVRQVLQUGEWCT-UHFFFAOYSA-N
XLogP7.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.37
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 59893427
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
CID 58746565
(2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide
CID 58918852
5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid
CID 58572882
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
[[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid
CID 11707333
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
disodium;[[2-bromo-4-(1-phenylpropan-2-ylsulfanylmethyl)phenyl]-difluoromethyl]-dioxido-oxo-λ5-phosphane
CID 18342276
3-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylpropan-1-one
CID 116567154
N-[(2S)-1-[[(2S)-1-amino-3-[4-[[aminooxy(methoxy)phosphoryl]-difluoromethyl]-3-bromophenyl]-1-oxopropan-2-yl]amino]-3-[3-bromo-4-[dimethoxyphosphoryl(difluoro)methyl]phenyl]-1-oxopropan-2-yl]-3-iodo-5-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 89345729

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The IUPAC name of [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 59893432) is [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.
What is the SMILES notation for [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The canonical SMILES for [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(C)OC(=O)OCOP(=O)(O)C(F)(F)c1ccc(CC(C(=O)c2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The InChIKey is NWVRQVLQUGEWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrF2O7P/c1-18(2)37-26(32)35-17-36-38(33,34)27(29,30)23-14-13-19(16-24(23)28)15-22(20-9-5-3-6-10-20)25(31)21-11-7-4-8-12-21/h3-14,16,18,22H,15,17H2,1-2H3,(H,33,34).
What are the key properties of [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 611.37 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 59893432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).