[4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid

C37H41BO8 — CID 140912356

IUPAC[4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCc4ccc(B(O)O)cc4)cc3)c(C)c2C)cc1
InChIInChI=1S/C37H41BO8/c1-4-5-6-7-8-9-24-43-32-18-12-29(13-19-32)36(39)45-34-22-23-35(27(3)26(34)2)46-37(40)30-14-20-33(21-15-30)44-25-28-10-16-31(17-11-28)38(41)42/h10-23,41-42H,4-9,24-25H2,1-3H3
InChIKeyFPOVHPPWVDXMQW-UHFFFAOYSA-N
MW624.54 g/mol
LogP6.74
Rot. Bonds16

About [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid

[4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid (PubChem CID 140912356) has the molecular formula C37H41BO8 and a molecular weight of 624.54 g/mol. Its IUPAC name is [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid
PubChem CID140912356
Molecular FormulaC37H41BO8
Molecular Weight624.54 g/mol
Exact Mass624.29
IUPAC Name[4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCc4ccc(B(O)O)cc4)cc3)c(C)c2C)cc1
InChIInChI=1S/C37H41BO8/c1-4-5-6-7-8-9-24-43-32-18-12-29(13-19-32)36(39)45-34-22-23-35(27(3)26(34)2)46-37(40)30-14-20-33(21-15-30)44-25-28-10-16-31(17-11-28)38(41)42/h10-23,41-42H,4-9,24-25H2,1-3H3
InChIKeyFPOVHPPWVDXMQW-UHFFFAOYSA-N
XLogP6.74
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.54
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane
CID 144925495
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710
[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid
CID 140945661
[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
CID 101381977
[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472465
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid (CID 140912356) is [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCc4ccc(B(O)O)cc4)cc3)c(C)c2C)cc1.
What is the InChIKey of [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid?
The InChIKey is FPOVHPPWVDXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41BO8/c1-4-5-6-7-8-9-24-43-32-18-12-29(13-19-32)36(39)45-34-22-23-35(27(3)26(34)2)46-37(40)30-14-20-33(21-15-30)44-25-28-10-16-31(17-11-28)38(41)42/h10-23,41-42H,4-9,24-25H2,1-3H3.
What are the key properties of [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid?
[4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid has a molecular weight of 624.54 g/mol, XLogP of 6.74, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2,3-dimethyl-4-(4-octoxybenzoyl)oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid is sourced from PubChem (CID 140912356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).