[4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate

C31H43BO7 — CID 145429776

IUPAC[4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(B3OCCCO3)cc2)ccc1OCCCCOC(=O)C(CC(C)C)C(C)(C)C
InChIInChI=1S/C31H43BO7/c1-22(2)20-27(31(4,5)6)30(34)36-17-8-7-16-35-28-15-10-24(21-23(28)3)29(33)39-26-13-11-25(12-14-26)32-37-18-9-19-38-32/h10-15,21-22,27H,7-9,16-20H2,1-6H3
InChIKeyKQNYOVHBEHGXGV-UHFFFAOYSA-N
MW538.49 g/mol
LogP5.76
Rot. Bonds12

About [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate

[4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate (PubChem CID 145429776) has the molecular formula C31H43BO7 and a molecular weight of 538.49 g/mol. Its IUPAC name is [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate.

Molecular Properties

Compound Name[4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate
PubChem CID145429776
Molecular FormulaC31H43BO7
Molecular Weight538.49 g/mol
Exact Mass538.31
IUPAC Name[4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(B3OCCCO3)cc2)ccc1OCCCCOC(=O)C(CC(C)C)C(C)(C)C
InChIInChI=1S/C31H43BO7/c1-22(2)20-27(31(4,5)6)30(34)36-17-8-7-16-35-28-15-10-24(21-23(28)3)29(33)39-26-13-11-25(12-14-26)32-37-18-9-19-38-32/h10-15,21-22,27H,7-9,16-20H2,1-6H3
InChIKeyKQNYOVHBEHGXGV-UHFFFAOYSA-N
XLogP5.76
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 55.76
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate
CID 135126936
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate
CID 170127839
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
[4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate
CID 170355638
[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
CID 129085877
[4-[2-[4-(4-butoxy-3-methylbenzoyl)oxy-3-methylphenyl]-1,3-oxazol-5-yl]phenyl] 4-butoxy-3-methylbenzoate
CID 122377471

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate?
The IUPAC name of [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate (CID 145429776) is [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate.
What is the SMILES notation for [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate?
The canonical SMILES for [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate is Cc1cc(C(=O)Oc2ccc(B3OCCCO3)cc2)ccc1OCCCCOC(=O)C(CC(C)C)C(C)(C)C.
What is the InChIKey of [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate?
The InChIKey is KQNYOVHBEHGXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43BO7/c1-22(2)20-27(31(4,5)6)30(34)36-17-8-7-16-35-28-15-10-24(21-23(28)3)29(33)39-26-13-11-25(12-14-26)32-37-18-9-19-38-32/h10-15,21-22,27H,7-9,16-20H2,1-6H3.
What are the key properties of [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate?
[4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate has a molecular weight of 538.49 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate is sourced from PubChem (CID 145429776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).