[[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid

C23H22BrF2O4P — CID 10142303

IUPAC[[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCC(Cc2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C23H22BrF2O4P/c24-22-14-18(11-12-21(22)23(25,26)31(27,28)29)15-30-16-20(19-9-5-2-6-10-19)13-17-7-3-1-4-8-17/h1-12,14,20H,13,15-16H2,(H2,27,28,29)
InChIKeyOKVVSFKGGMHQNA-UHFFFAOYSA-N
MW511.30 g/mol
LogP6.22
Rot. Bonds9

About [[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10142303) has the molecular formula C23H22BrF2O4P and a molecular weight of 511.30 g/mol. Its IUPAC name is [[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
PubChem CID10142303
Molecular FormulaC23H22BrF2O4P
Molecular Weight511.30 g/mol
Exact Mass510.04
IUPAC Name[[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COCC(Cc2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C23H22BrF2O4P/c24-22-14-18(11-12-21(22)23(25,26)31(27,28)29)15-30-16-20(19-9-5-2-6-10-19)13-17-7-3-1-4-8-17/h1-12,14,20H,13,15-16H2,(H2,27,28,29)
InChIKeyOKVVSFKGGMHQNA-UHFFFAOYSA-N
XLogP6.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.30
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid (CID 10142303) is [[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COCC(Cc2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of [[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is OKVVSFKGGMHQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF2O4P/c24-22-14-18(11-12-21(22)23(25,26)31(27,28)29)15-30-16-20(19-9-5-2-6-10-19)13-17-7-3-1-4-8-17/h1-12,14,20H,13,15-16H2,(H2,27,28,29).
What are the key properties of [[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 511.30 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10142303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).