methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate

C28H38O8 — CID 15908511

IUPACmethyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)c(OC)c(OC)c1-c1c(C(=O)OC)cc(C(C)(C)C)c(OC)c1OC
InChIInChI=1S/C28H38O8/c1-27(2,3)17-13-15(25(29)35-11)19(23(33-9)21(17)31-7)20-16(26(30)36-12)14-18(28(4,5)6)22(32-8)24(20)34-10/h13-14H,1-12H3
InChIKeyJDZAWSBKNKTRPE-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.56
Rot. Bonds7

About methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate

methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate (PubChem CID 15908511) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate
PubChem CID15908511
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Namemethyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate
SMILESCOC(=O)c1cc(C(C)(C)C)c(OC)c(OC)c1-c1c(C(=O)OC)cc(C(C)(C)C)c(OC)c1OC
InChIInChI=1S/C28H38O8/c1-27(2,3)17-13-15(25(29)35-11)19(23(33-9)21(17)31-7)20-16(26(30)36-12)14-18(28(4,5)6)22(32-8)24(20)34-10/h13-14H,1-12H3
InChIKeyJDZAWSBKNKTRPE-UHFFFAOYSA-N
XLogP5.56
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate
CID 87622836
1-(3-tert-butyl-5-chloro-2-methoxyphenyl)ethanone
CID 117354240
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate
CID 158537958
3-tert-butyl-4-methoxy-5-methylsulfonylbenzoic acid;methyl 3-tert-butyl-4-methoxy-5-methylsulfonylbenzoate
CID 158134680
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
methyl 2-tert-butyl-5-nitrosobenzoate
CID 163539402

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate?
The IUPAC name of methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate (CID 15908511) is methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate.
What is the SMILES notation for methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate?
The canonical SMILES for methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate is COC(=O)c1cc(C(C)(C)C)c(OC)c(OC)c1-c1c(C(=O)OC)cc(C(C)(C)C)c(OC)c1OC.
What is the InChIKey of methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate?
The InChIKey is JDZAWSBKNKTRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8/c1-27(2,3)17-13-15(25(29)35-11)19(23(33-9)21(17)31-7)20-16(26(30)36-12)14-18(28(4,5)6)22(32-8)24(20)34-10/h13-14H,1-12H3.
What are the key properties of methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate?
methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate has a molecular weight of 502.60 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate is sourced from PubChem (CID 15908511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).