methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate

C19H22O3 — CID 135375152

IUPACmethyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C19H22O3/c1-13-12-16(10-11-17(13)18(20)21-5)22-15-8-6-14(7-9-15)19(2,3)4/h6-12H,1-5H3
InChIKeyGAUUOXATWGQDCS-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.87
Rot. Bonds3

About methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate

methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate (PubChem CID 135375152) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
PubChem CID135375152
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namemethyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C19H22O3/c1-13-12-16(10-11-17(13)18(20)21-5)22-15-8-6-14(7-9-15)19(2,3)4/h6-12H,1-5H3
InChIKeyGAUUOXATWGQDCS-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate
CID 153315910
methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate
CID 163401735
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
methyl 2-hydroxy-4-[4-(trifluoromethyl)phenoxy]benzoate
CID 14554238
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
disodium bis((4-methoxycarbonyl-3-methylphenoxy)-oxido-oxophosphanium)
CID 175790724
5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid
CID 168918436
methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
CID 63423501
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate?
The IUPAC name of methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate (CID 135375152) is methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate.
What is the SMILES notation for methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate?
The canonical SMILES for methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate is COC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate?
The InChIKey is GAUUOXATWGQDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13-12-16(10-11-17(13)18(20)21-5)22-15-8-6-14(7-9-15)19(2,3)4/h6-12H,1-5H3.
What are the key properties of methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate?
methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate has a molecular weight of 298.38 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate is sourced from PubChem (CID 135375152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).