methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate

C20H24O3 — CID 153315910

IUPACmethyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(C)c1C
InChIInChI=1S/C20H24O3/c1-13-14(2)18(12-11-17(13)19(21)22-6)23-16-9-7-15(8-10-16)20(3,4)5/h7-12H,1-6H3
InChIKeyUGJQBIBFNZFCKZ-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.18
Rot. Bonds3

About methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate

methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate (PubChem CID 153315910) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate
PubChem CID153315910
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Namemethyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(C)c1C
InChIInChI=1S/C20H24O3/c1-13-14(2)18(12-11-17(13)19(21)22-6)23-16-9-7-15(8-10-16)20(3,4)5/h7-12H,1-6H3
InChIKeyUGJQBIBFNZFCKZ-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152
methyl 2-hydroxy-4-[4-(trifluoromethyl)phenoxy]benzoate
CID 14554238
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 2-(4-fluorophenoxy)-5-methylbenzoate
CID 143796271
2-(4-tert-butylphenoxy)benzoate
CID 22015143
methyl 2-bromo-3-methyl-4-(3-methylphenoxy)benzoate
CID 169220245
methyl 2-[2-(4-tert-butylanilino)-2-oxoethoxy]-4-methoxybenzoate
CID 7704907
methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415335
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
N'-(4-tert-butylbenzoyl)-2,4-dimethoxybenzohydrazide
CID 7980035
3-(4-tert-butylphenoxy)-6-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 69355750

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate?
The IUPAC name of methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate (CID 153315910) is methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate?
The canonical SMILES for methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate is COC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(C)c1C.
What is the InChIKey of methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate?
The InChIKey is UGJQBIBFNZFCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-13-14(2)18(12-11-17(13)19(21)22-6)23-16-9-7-15(8-10-16)20(3,4)5/h7-12H,1-6H3.
What are the key properties of methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate?
methyl 4-(4-tert-butylphenoxy)-2,3-dimethylbenzoate has a molecular weight of 312.41 g/mol, XLogP of 5.18, 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)-2,3-dimethylbenzoate is sourced from PubChem (CID 153315910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).