methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate

C30H36O4 — CID 135035006

IUPACmethyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2ccc(C(C)(C)C)cc2)cc(OCc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H36O4/c1-29(2,3)24-12-8-21(9-13-24)19-33-26-16-23(28(31)32-7)17-27(18-26)34-20-22-10-14-25(15-11-22)30(4,5)6/h8-18H,19-20H2,1-7H3
InChIKeyIQLJSQOSMOSEJO-UHFFFAOYSA-N
MW460.61 g/mol
LogP7.23
Rot. Bonds7

About methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate

methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate (PubChem CID 135035006) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
PubChem CID135035006
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Namemethyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2ccc(C(C)(C)C)cc2)cc(OCc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H36O4/c1-29(2,3)24-12-8-21(9-13-24)19-33-26-16-23(28(31)32-7)17-27(18-26)34-20-22-10-14-25(15-11-22)30(4,5)6/h8-18H,19-20H2,1-7H3
InChIKeyIQLJSQOSMOSEJO-UHFFFAOYSA-N
XLogP7.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
3-[(4-tert-butylphenyl)methoxy]-5-methylphenol
CID 107679876
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
dimethyl 5-[[3-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]-5-[tert-butyl(dimethyl)silyl]oxyphenyl]methoxy]benzene-1,3-dicarboxylate
CID 10963330
(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate?
The IUPAC name of methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate (CID 135035006) is methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate.
What is the SMILES notation for methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate?
The canonical SMILES for methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate is COC(=O)c1cc(OCc2ccc(C(C)(C)C)cc2)cc(OCc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate?
The InChIKey is IQLJSQOSMOSEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4/c1-29(2,3)24-12-8-21(9-13-24)19-33-26-16-23(28(31)32-7)17-27(18-26)34-20-22-10-14-25(15-11-22)30(4,5)6/h8-18H,19-20H2,1-7H3.
What are the key properties of methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate?
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate has a molecular weight of 460.61 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate is sourced from PubChem (CID 135035006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).