methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate

C26H36O4 — CID 19373458

IUPACmethyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate
SMILESCCC(C)(C)c1ccc(Oc2ccc(COC)cc2C(=O)OC)c(C(C)(C)CC)c1
InChIInChI=1S/C26H36O4/c1-9-25(3,4)19-12-14-23(21(16-19)26(5,6)10-2)30-22-13-11-18(17-28-7)15-20(22)24(27)29-8/h11-16H,9-10,17H2,1-8H3
InChIKeyGJIGACPXRZRKAK-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.79
Rot. Bonds9

About methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate

methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate (PubChem CID 19373458) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate
PubChem CID19373458
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Namemethyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate
SMILESCCC(C)(C)c1ccc(Oc2ccc(COC)cc2C(=O)OC)c(C(C)(C)CC)c1
InChIInChI=1S/C26H36O4/c1-9-25(3,4)19-12-14-23(21(16-19)26(5,6)10-2)30-22-13-11-18(17-28-7)15-20(22)24(27)29-8/h11-16H,9-10,17H2,1-8H3
InChIKeyGJIGACPXRZRKAK-UHFFFAOYSA-N
XLogP6.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-tert-butyl-5-hydroxybenzamide
CID 19373450
[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
methyl 3-[[5-amino-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]benzoyl]amino]benzoate
CID 19385793
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
2,4-bis(2-methylbutan-2-yl)benzamide
CID 91508673
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate
CID 4524908
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
CID 14765967
methyl 2-methoxy-5-[(4-methoxy-3-methoxycarbonylphenyl)methylselanylmethyl]benzoate
CID 58884067

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate?
The IUPAC name of methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate (CID 19373458) is methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate.
What is the SMILES notation for methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate?
The canonical SMILES for methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate is CCC(C)(C)c1ccc(Oc2ccc(COC)cc2C(=O)OC)c(C(C)(C)CC)c1.
What is the InChIKey of methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate?
The InChIKey is GJIGACPXRZRKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-9-25(3,4)19-12-14-23(21(16-19)26(5,6)10-2)30-22-13-11-18(17-28-7)15-20(22)24(27)29-8/h11-16H,9-10,17H2,1-8H3.
What are the key properties of methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate?
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate has a molecular weight of 412.57 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate is sourced from PubChem (CID 19373458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).