2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid

C30H34F2N3O5P — CID 18398695

IUPAC2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)C(F)(F)c1ccc(CC(C(=O)O)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H34F2N3O5P/c1-27(2,3)39-41(38,40-28(4,5)6)30(31,32)23-18-16-21(17-19-23)20-29(26(36)37,22-12-8-7-9-13-22)35-25-15-11-10-14-24(25)33-34-35/h7-19H,20H2,1-6H3,(H,36,37)
InChIKeyTYBSWBHRGURMBW-UHFFFAOYSA-N
MW585.59 g/mol
LogP7.37
Rot. Bonds9

About 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid

2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid (PubChem CID 18398695) has the molecular formula C30H34F2N3O5P and a molecular weight of 585.59 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid
PubChem CID18398695
Molecular FormulaC30H34F2N3O5P
Molecular Weight585.59 g/mol
Exact Mass585.22
IUPAC Name2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)C(F)(F)c1ccc(CC(C(=O)O)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H34F2N3O5P/c1-27(2,3)39-41(38,40-28(4,5)6)30(31,32)23-18-16-21(17-19-23)20-29(26(36)37,22-12-8-7-9-13-22)35-25-15-11-10-14-24(25)33-34-35/h7-19H,20H2,1-6H3,(H,36,37)
InChIKeyTYBSWBHRGURMBW-UHFFFAOYSA-N
XLogP7.37
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid
CID 10167662
2-Benzotriazol-1-yl-3-[4-(difluoro-phosphono-methyl)-phenyl]-2-phenyl-propionic acid benzyl ester
CID 44265797
(4-{(2S,4E)-2-(1H-1,2,3-Benzotriazol-1-YL)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-enyl}phenyl)(difluoro)methylphosphonic acid
CID 5494387
[[4-[2-(Benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 10146017
3-[4-[2-(Benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid
CID 10304845
Benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
CID 18398689
[[4-[(Z)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 59071318
Benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate
CID 59892051
2-(Benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid
CID 59892063
2-[4-[2-(Benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid
CID 59932131
[[4-[2-(Benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 73715524
methyl 4-[(E)-2-(benzotriazol-1-yl)-1-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate
CID 88104014

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid?
The IUPAC name of 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid (CID 18398695) is 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid is CC(C)(C)OP(=O)(OC(C)(C)C)C(F)(F)c1ccc(CC(C(=O)O)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid?
The InChIKey is TYBSWBHRGURMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N3O5P/c1-27(2,3)39-41(38,40-28(4,5)6)30(31,32)23-18-16-21(17-19-23)20-29(26(36)37,22-12-8-7-9-13-22)35-25-15-11-10-14-24(25)33-34-35/h7-19H,20H2,1-6H3,(H,36,37).
What are the key properties of 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid?
2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid has a molecular weight of 585.59 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 18398695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).