(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate

C17H18ClNO2 — CID 130395709

IUPAC(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(Cl)nc2)ccc1C(C)(C)C
InChIInChI=1S/C17H18ClNO2/c1-11-9-12(5-7-14(11)17(2,3)4)16(20)21-13-6-8-15(18)19-10-13/h5-10H,1-4H3
InChIKeyLJGQZABDALJJHL-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.56
Rot. Bonds2

About (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate

(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate (PubChem CID 130395709) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
PubChem CID130395709
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(Cl)nc2)ccc1C(C)(C)C
InChIInChI=1S/C17H18ClNO2/c1-11-9-12(5-7-14(11)17(2,3)4)16(20)21-13-6-8-15(18)19-10-13/h5-10H,1-4H3
InChIKeyLJGQZABDALJJHL-UHFFFAOYSA-N
XLogP4.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
(5-methyl-3-pyridinyl) 4-tert-butyl-3-methylbenzoate
CID 130395704
2-amino-3-[4-(4-tert-butyl-3-methylbenzoyl)oxyphenyl]propanoic acid
CID 145366936
(6-chloro-3-pyridinyl) 4-(4-ethylphenyl)benzoate
CID 19765892
2,3-dihydro-1H-inden-4-yl 4-tert-butyl-3-methylbenzoate
CID 130395698
(6-chloro-3-pyridinyl) 4-ethyl-3-methylbenzoate;(Z)-2,4-dimethyl-5-methylidenehept-3-enal;ethane;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;propane
CID 145367119
6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate
CID 87954939
(4-acetylphenyl) 3-bromo-4-tert-butylbenzoate
CID 4180228
2-[(6-chloro-3-pyridinyl)oxy]-2-methylpropanoic acid
CID 71739073
4-tert-butyl-N,N,3-trimethylbenzamide
CID 118473510
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(4-carbonochloridoylphenyl) 3,4-dichlorobenzoate
CID 91679824

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate?
The IUPAC name of (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate (CID 130395709) is (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate.
What is the SMILES notation for (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate?
The canonical SMILES for (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate is Cc1cc(C(=O)Oc2ccc(Cl)nc2)ccc1C(C)(C)C.
What is the InChIKey of (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate?
The InChIKey is LJGQZABDALJJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-9-12(5-7-14(11)17(2,3)4)16(20)21-13-6-8-15(18)19-10-13/h5-10H,1-4H3.
What are the key properties of (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate?
(6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate has a molecular weight of 303.79 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl) 4-tert-butyl-3-methylbenzoate is sourced from PubChem (CID 130395709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).