(3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate

C44H46F2N3O5P — CID 142071479

IUPAC(3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
SMILESCC(C)COP(=O)(OCC(C)C)C(F)(F)c1ccc(CC(C(=O)OCc2cccc(Cc3ccccc3)c2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C44H46F2N3O5P/c1-32(2)29-53-55(51,54-30-33(3)4)44(45,46)39-24-22-35(23-25-39)28-43(38-18-9-6-10-19-38,49-41-21-12-11-20-40(41)47-48-49)42(50)52-31-37-17-13-16-36(27-37)26-34-14-7-5-8-15-34/h5-25,27,32-33H,26,28-31H2,1-4H3
InChIKeyNPMMOCLVRCOFJZ-UHFFFAOYSA-N
MW765.84 g/mol
LogP10.34
Rot. Bonds17

About (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate

(3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate (PubChem CID 142071479) has the molecular formula C44H46F2N3O5P and a molecular weight of 765.84 g/mol. Its IUPAC name is (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate.

Molecular Properties

Compound Name(3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
PubChem CID142071479
Molecular FormulaC44H46F2N3O5P
Molecular Weight765.84 g/mol
Exact Mass765.31
IUPAC Name(3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
SMILESCC(C)COP(=O)(OCC(C)C)C(F)(F)c1ccc(CC(C(=O)OCc2cccc(Cc3ccccc3)c2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C44H46F2N3O5P/c1-32(2)29-53-55(51,54-30-33(3)4)44(45,46)39-24-22-35(23-25-39)28-43(38-18-9-6-10-19-38,49-41-21-12-11-20-40(41)47-48-49)42(50)52-31-37-17-13-16-36(27-37)26-34-14-7-5-8-15-34/h5-25,27,32-33H,26,28-31H2,1-4H3
InChIKeyNPMMOCLVRCOFJZ-UHFFFAOYSA-N
XLogP10.34
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.84
LogP ≤ 510.34
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-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
CID 171351567
2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid
CID 59932131
[6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid
CID 10213150
[6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid
CID 21145371
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 59932197
[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18398659
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
CID 11417792
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
4-[[3-[2-(4-carboxyphenyl)-2-phenylpropyl]phenyl]methyl]benzoic acid
CID 129294829
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 21265717

Frequently Asked Questions

What is the IUPAC name of (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate?
The IUPAC name of (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate (CID 142071479) is (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate.
What is the SMILES notation for (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate?
The canonical SMILES for (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate is CC(C)COP(=O)(OCC(C)C)C(F)(F)c1ccc(CC(C(=O)OCc2cccc(Cc3ccccc3)c2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate?
The InChIKey is NPMMOCLVRCOFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F2N3O5P/c1-32(2)29-53-55(51,54-30-33(3)4)44(45,46)39-24-22-35(23-25-39)28-43(38-18-9-6-10-19-38,49-41-21-12-11-20-40(41)47-48-49)42(50)52-31-37-17-13-16-36(27-37)26-34-14-7-5-8-15-34/h5-25,27,32-33H,26,28-31H2,1-4H3.
What are the key properties of (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate?
(3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate has a molecular weight of 765.84 g/mol, XLogP of 10.34, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate is sourced from PubChem (CID 142071479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).