3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate

C27H32N2O6 — CID 158537958

IUPAC3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate
SMILESCOC(=O)c1cc(C#N)c(OC)c(C(C)(C)C)c1.COc1c(C#N)cc(C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C14H17NO3.C13H15NO3/c1-14(2,3)11-7-9(13(16)18-5)6-10(8-15)12(11)17-4;1-13(2,3)10-6-8(12(15)16)5-9(7-14)11(10)17-4/h6-7H,1-5H3;5-6H,1-4H3,(H,15,16)
InChIKeyHOEBRDWIQXITGL-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.21
Rot. Bonds4

About 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate

3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate (PubChem CID 158537958) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate.

Molecular Properties

Compound Name3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate
PubChem CID158537958
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate
SMILESCOC(=O)c1cc(C#N)c(OC)c(C(C)(C)C)c1.COc1c(C#N)cc(C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C14H17NO3.C13H15NO3/c1-14(2,3)11-7-9(13(16)18-5)6-10(8-15)12(11)17-4;1-13(2,3)10-6-8(12(15)16)5-9(7-14)11(10)17-4/h6-7H,1-5H3;5-6H,1-4H3,(H,15,16)
InChIKeyHOEBRDWIQXITGL-UHFFFAOYSA-N
XLogP5.21
TPSA129.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate?
The IUPAC name of 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate (CID 158537958) is 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate.
What is the SMILES notation for 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate?
The canonical SMILES for 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate is COC(=O)c1cc(C#N)c(OC)c(C(C)(C)C)c1.COc1c(C#N)cc(C(=O)O)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate?
The InChIKey is HOEBRDWIQXITGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C13H15NO3/c1-14(2,3)11-7-9(13(16)18-5)6-10(8-15)12(11)17-4;1-13(2,3)10-6-8(12(15)16)5-9(7-14)11(10)17-4/h6-7H,1-5H3;5-6H,1-4H3,(H,15,16).
What are the key properties of 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate?
3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate has a molecular weight of 480.56 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-cyano-4-methoxybenzoic acid;methyl 3-tert-butyl-5-cyano-4-methoxybenzoate is sourced from PubChem (CID 158537958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).