(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate

C18H21NO2 — CID 130395704

IUPAC(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
SMILESCc1cncc(OC(=O)c2ccc(C(C)(C)C)c(C)c2)c1
InChIInChI=1S/C18H21NO2/c1-12-8-15(11-19-10-12)21-17(20)14-6-7-16(13(2)9-14)18(3,4)5/h6-11H,1-5H3
InChIKeyMTRKLHRUAMKIRB-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.22
Rot. Bonds2

About (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate

(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate (PubChem CID 130395704) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate.

Molecular Properties

Compound Name(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
PubChem CID130395704
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
SMILESCc1cncc(OC(=O)c2ccc(C(C)(C)C)c(C)c2)c1
InChIInChI=1S/C18H21NO2/c1-12-8-15(11-19-10-12)21-17(20)14-6-7-16(13(2)9-14)18(3,4)5/h6-11H,1-5H3
InChIKeyMTRKLHRUAMKIRB-UHFFFAOYSA-N
XLogP4.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395709
2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid
CID 145366936
(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate
CID 145367175
2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate
CID 130395698
pyridin-4-yl 3,4-dimethylbenzoate
CID 130399846
4-tert-butyl-N,N,3-trimethylbenzamide
CID 118473510
(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate
CID 4180228
1-(pyridine-3-carbonylamino)propan-2-yl 4-tert-butyl-3-methylbenzoate
CID 130399773
(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate
CID 5118158
methyl 3,4-ditert-butylbenzoate
CID 14173309
(5-methyl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 115791642

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate?
The IUPAC name of (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate (CID 130395704) is (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate.
What is the SMILES notation for (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate?
The canonical SMILES for (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate is Cc1cncc(OC(=O)c2ccc(C(C)(C)C)c(C)c2)c1.
What is the InChIKey of (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate?
The InChIKey is MTRKLHRUAMKIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-8-15(11-19-10-12)21-17(20)14-6-7-16(13(2)9-14)18(3,4)5/h6-11H,1-5H3.
What are the key properties of (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate?
(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate has a molecular weight of 283.37 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate is sourced from PubChem (CID 130395704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).