[4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate

C17H18ClNO2 — CID 2370005

IUPAC[4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate
SMILESCCC(C)(C)c1ccc(OC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C17H18ClNO2/c1-4-17(2,3)12-7-9-13(10-8-12)21-16(20)14-6-5-11-19-15(14)18/h5-11H,4H2,1-3H3
InChIKeySLSWZGOMZQAFOS-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.64
Rot. Bonds4

About [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate

[4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate (PubChem CID 2370005) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate
PubChem CID2370005
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name[4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate
SMILESCCC(C)(C)c1ccc(OC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C17H18ClNO2/c1-4-17(2,3)12-7-9-13(10-8-12)21-16(20)14-6-5-11-19-15(14)18/h5-11H,4H2,1-3H3
InChIKeySLSWZGOMZQAFOS-UHFFFAOYSA-N
XLogP4.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate (CID 2370005) is [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate is CCC(C)(C)c1ccc(OC(=O)c2cccnc2Cl)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate?
The InChIKey is SLSWZGOMZQAFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-4-17(2,3)12-7-9-13(10-8-12)21-16(20)14-6-5-11-19-15(14)18/h5-11H,4H2,1-3H3.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate?
[4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate has a molecular weight of 303.79 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2370005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).