tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C38H50BNO5 — CID 59413841

IUPACtert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CCCOc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H50BNO5/c1-35(2,3)43-34(41)38(27-19-29-42-32-24-15-10-16-25-32,26-17-18-28-39-44-36(4,5)37(6,7)45-39)40-33(30-20-11-8-12-21-30)31-22-13-9-14-23-31/h8-16,20-25H,17-19,26-29H2,1-7H3
InChIKeyNYCUDEMNYKQGFL-UHFFFAOYSA-N
MW611.63 g/mol
LogP8.73
Rot. Bonds14

About tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 59413841) has the molecular formula C38H50BNO5 and a molecular weight of 611.63 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID59413841
Molecular FormulaC38H50BNO5
Molecular Weight611.63 g/mol
Exact Mass611.38
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CCCOc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H50BNO5/c1-35(2,3)43-34(41)38(27-19-29-42-32-24-15-10-16-25-32,26-17-18-28-39-44-36(4,5)37(6,7)45-39)40-33(30-20-11-8-12-21-30)31-22-13-9-14-23-31/h8-16,20-25H,17-19,26-29H2,1-7H3
InChIKeyNYCUDEMNYKQGFL-UHFFFAOYSA-N
XLogP8.73
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 59413845
tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate
CID 59413885
4-O-benzyl 1-O-tert-butyl 2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanedioate
CID 59413839
2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
CID 71580206
tert-butyl 2-(benzhydrylideneamino)-2-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 88856092
N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine
CID 88577071
tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate
CID 174708236
tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831261
tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
CID 174211942
2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164671924
ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 123274116
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 59413841) is tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CCCOc1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is NYCUDEMNYKQGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50BNO5/c1-35(2,3)43-34(41)38(27-19-29-42-32-24-15-10-16-25-32,26-17-18-28-39-44-36(4,5)37(6,7)45-39)40-33(30-20-11-8-12-21-30)31-22-13-9-14-23-31/h8-16,20-25H,17-19,26-29H2,1-7H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 611.63 g/mol, XLogP of 8.73, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-2-(3-phenoxypropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 59413841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).