butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate

C35H45B2NO6 — CID 153297483

IUPACbutyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate
SMILESCCCCOC(=O)c1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C35H45B2NO6/c1-10-11-24-40-31(39)25-12-18-28(19-13-25)38(29-20-14-26(15-21-29)36-41-32(2,3)33(4,5)42-36)30-22-16-27(17-23-30)37-43-34(6,7)35(8,9)44-37/h12-23H,10-11,24H2,1-9H3
InChIKeyBPLNJPHIJPMQCV-UHFFFAOYSA-N
MW597.37 g/mol
LogP6.71
Rot. Bonds9

About butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate

butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate (PubChem CID 153297483) has the molecular formula C35H45B2NO6 and a molecular weight of 597.37 g/mol. Its IUPAC name is butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate.

Molecular Properties

Compound Namebutyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate
PubChem CID153297483
Molecular FormulaC35H45B2NO6
Molecular Weight597.37 g/mol
Exact Mass597.34
IUPAC Namebutyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate
SMILESCCCCOC(=O)c1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C35H45B2NO6/c1-10-11-24-40-31(39)25-12-18-28(19-13-25)38(29-20-14-26(15-21-29)36-41-32(2,3)33(4,5)42-36)30-22-16-27(17-23-30)37-43-34(6,7)35(8,9)44-37/h12-23H,10-11,24H2,1-9H3
InChIKeyBPLNJPHIJPMQCV-UHFFFAOYSA-N
XLogP6.71
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.37
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate with MolForge

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131739855
butyl 4-ethynylbenzoate
CID 57247768
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
CID 68853491
CID 68853491
[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate
CID 154585613
azane;butyl 4-aminobenzoate
CID 175088613
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate?
The IUPAC name of butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate (CID 153297483) is butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate.
What is the SMILES notation for butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate?
The canonical SMILES for butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate is CCCCOC(=O)c1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate?
The InChIKey is BPLNJPHIJPMQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45B2NO6/c1-10-11-24-40-31(39)25-12-18-28(19-13-25)38(29-20-14-26(15-21-29)36-41-32(2,3)33(4,5)42-36)30-22-16-27(17-23-30)37-43-34(6,7)35(8,9)44-37/h12-23H,10-11,24H2,1-9H3.
What are the key properties of butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate?
butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate has a molecular weight of 597.37 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate is sourced from PubChem (CID 153297483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).