[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid

C30H25BF3NO6 — CID 142404737

IUPAC[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
SMILESO=C(OCc1ccccc1)c1ccc(N(Cc2ccc(B(O)O)cc2)C(=O)C(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C30H25BF3NO6/c32-30(33,34)29(37)35(18-21-11-13-24(14-12-21)31(38)39)25-15-16-26(28(36)41-20-23-9-5-2-6-10-23)27(17-25)40-19-22-7-3-1-4-8-22/h1-17,38-39H,18-20H2
InChIKeyQFEWVONAOSZZGP-UHFFFAOYSA-N
MW563.34 g/mol
LogP4.40
Rot. Bonds10

About [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid

[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid (PubChem CID 142404737) has the molecular formula C30H25BF3NO6 and a molecular weight of 563.34 g/mol. Its IUPAC name is [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
PubChem CID142404737
Molecular FormulaC30H25BF3NO6
Molecular Weight563.34 g/mol
Exact Mass563.17
IUPAC Name[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
SMILESO=C(OCc1ccccc1)c1ccc(N(Cc2ccc(B(O)O)cc2)C(=O)C(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C30H25BF3NO6/c32-30(33,34)29(37)35(18-21-11-13-24(14-12-21)31(38)39)25-15-16-26(28(36)41-20-23-9-5-2-6-10-23)27(17-25)40-19-22-7-3-1-4-8-22/h1-17,38-39H,18-20H2
InChIKeyQFEWVONAOSZZGP-UHFFFAOYSA-N
XLogP4.40
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.34
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-cyclohexyl-3-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241722
1,2,3,4,5-pentafluoro-6-[[2-[N-[(4-fluorophenyl)methyl]-3-phenylmethoxy-4-phenylmethoxycarbonylanilino]-2-oxoethyl]-sulfinatoamino]benzene
CID 126744074
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 4-[(4-tert-butylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfinylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 141470589
4-[(5-cyclohexyl-2-pyridinyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylmethoxybenzoic acid
CID 135241643
benzyl 4-[[(2R)-azetidine-2-carbonyl]-[[4-(oxolan-3-yl)phenyl]methyl]amino]-2-phenylmethoxybenzoate
CID 142404669
benzyl 4-[3-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfanylamino]prop-1-en-2-yl-(naphthalen-2-ylmethyl)amino]-2-phenylmethoxybenzoate
CID 139539505
benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
CID 10813010
benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
CID 126744089
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122

Frequently Asked Questions

What is the IUPAC name of [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid (CID 142404737) is [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid is O=C(OCc1ccccc1)c1ccc(N(Cc2ccc(B(O)O)cc2)C(=O)C(F)(F)F)cc1OCc1ccccc1.
What is the InChIKey of [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid?
The InChIKey is QFEWVONAOSZZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BF3NO6/c32-30(33,34)29(37)35(18-21-11-13-24(14-12-21)31(38)39)25-15-16-26(28(36)41-20-23-9-5-2-6-10-23)27(17-25)40-19-22-7-3-1-4-8-22/h1-17,38-39H,18-20H2.
What are the key properties of [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid?
[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid has a molecular weight of 563.34 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid is sourced from PubChem (CID 142404737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).