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

C37H40F2N3O5P — CID 18398689

IUPACbenzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)C(F)(F)c1ccc(CC(C(=O)OCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C37H40F2N3O5P/c1-34(2,3)46-48(44,47-35(4,5)6)37(38,39)30-23-21-27(22-24-30)25-36(29-17-11-8-12-18-29,33(43)45-26-28-15-9-7-10-16-28)42-32-20-14-13-19-31(32)40-41-42/h7-24H,25-26H2,1-6H3
InChIKeyDUZNMNOIOZEXPX-UHFFFAOYSA-N
MW675.71 g/mol
LogP9.03
Rot. Bonds11

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

benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate (PubChem CID 18398689) has the molecular formula C37H40F2N3O5P and a molecular weight of 675.71 g/mol. Its IUPAC name is benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
PubChem CID18398689
Molecular FormulaC37H40F2N3O5P
Molecular Weight675.71 g/mol
Exact Mass675.27
IUPAC Namebenzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)C(F)(F)c1ccc(CC(C(=O)OCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C37H40F2N3O5P/c1-34(2,3)46-48(44,47-35(4,5)6)37(38,39)30-23-21-27(22-24-30)25-36(29-17-11-8-12-18-29,33(43)45-26-28-15-9-7-10-16-28)42-32-20-14-13-19-31(32)40-41-42/h7-24H,25-26H2,1-6H3
InChIKeyDUZNMNOIOZEXPX-UHFFFAOYSA-N
XLogP9.03
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.71
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
4-{1-Benzotriazol-1-yl-1-[4-(difluoro-phosphono-methyl)-benzyl]-2-[4-(difluoro-phosphono-methyl)-phenyl]-ethyl}-benzoic acid methyl ester
CID 10169038
2-Benzotriazol-1-yl-3-[4-(difluoro-phosphono-methyl)-phenyl]-2-phenyl-propionic acid benzyl ester
CID 44265797
methyl 4-[(E,2R)-2-(benzotriazol-1-yl)-1-[4-[difluoro(phosphonato)methyl]phenyl]-5-phenylpent-4-en-2-yl]benzoate
CID 44629445
(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
[[4-[2-(Benzotriazol-1-yl)-3-[[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yloxyphenyl]phenyl]methoxy]-3-oxo-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid
CID 10212758
2-(Benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid
CID 18398695
[[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
[[4-[2-(Benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
CID 59893423

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate?
The IUPAC name of benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate (CID 18398689) is benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate.
What is the SMILES notation for benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate?
The canonical SMILES for benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate is CC(C)(C)OP(=O)(OC(C)(C)C)C(F)(F)c1ccc(CC(C(=O)OCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate?
The InChIKey is DUZNMNOIOZEXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N3O5P/c1-34(2,3)46-48(44,47-35(4,5)6)37(38,39)30-23-21-27(22-24-30)25-36(29-17-11-8-12-18-29,33(43)45-26-28-15-9-7-10-16-28)42-32-20-14-13-19-31(32)40-41-42/h7-24H,25-26H2,1-6H3.
What are the key properties of benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate?
benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate has a molecular weight of 675.71 g/mol, XLogP of 9.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate is sourced from PubChem (CID 18398689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).