[3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate

C29H34O3 — CID 57242633

IUPAC[3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate
SMILESCCC(C)(C)c1cccc(OC(=O)c2ccccc2Oc2cccc(C(C)(C)CC)c2)c1
InChIInChI=1S/C29H34O3/c1-7-28(3,4)21-13-11-15-23(19-21)31-26-18-10-9-17-25(26)27(30)32-24-16-12-14-22(20-24)29(5,6)8-2/h9-20H,7-8H2,1-6H3
InChIKeyOYJQCGCMUNZIIJ-UHFFFAOYSA-N
MW430.59 g/mol
LogP8.07
Rot. Bonds8

About [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate

[3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate (PubChem CID 57242633) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate.

Molecular Properties

Compound Name[3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate
PubChem CID57242633
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name[3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate
SMILESCCC(C)(C)c1cccc(OC(=O)c2ccccc2Oc2cccc(C(C)(C)CC)c2)c1
InChIInChI=1S/C29H34O3/c1-7-28(3,4)21-13-11-15-23(19-21)31-26-18-10-9-17-25(26)27(30)32-24-16-12-14-22(20-24)29(5,6)8-2/h9-20H,7-8H2,1-6H3
InChIKeyOYJQCGCMUNZIIJ-UHFFFAOYSA-N
XLogP8.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
phenyl 2-phenoxybenzoate
CID 2471273
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
3-(2-propoxybenzoyl)oxybenzoic acid
CID 54854771
2-(3-ethylphenoxy)benzoyl bromide
CID 139662785
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
phenyl 2-butanoyloxybenzoate
CID 174960462
(4-hydroxyphenyl) 2-(4-hydroxyphenoxy)benzoate
CID 57464622
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
CID 154390042
ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401331
(4-acetamidophenyl) 2-phenoxybenzoate
CID 26188165
ethyl 2-(3,4-difluorophenoxy)benzoate
CID 175272248

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate?
The IUPAC name of [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate (CID 57242633) is [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate.
What is the SMILES notation for [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate?
The canonical SMILES for [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate is CCC(C)(C)c1cccc(OC(=O)c2ccccc2Oc2cccc(C(C)(C)CC)c2)c1.
What is the InChIKey of [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate?
The InChIKey is OYJQCGCMUNZIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-7-28(3,4)21-13-11-15-23(19-21)31-26-18-10-9-17-25(26)27(30)32-24-16-12-14-22(20-24)29(5,6)8-2/h9-20H,7-8H2,1-6H3.
What are the key properties of [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate?
[3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate has a molecular weight of 430.59 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate is sourced from PubChem (CID 57242633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).