tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate

C20H24ClNO3 — CID 176655923

IUPACtert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCCCCl)cccc1-c1cccnc1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24ClNO3/c1-14-15(8-5-10-17(14)24-13-7-11-21)16-9-6-12-22-18(16)19(23)25-20(2,3)4/h5-6,8-10,12H,7,11,13H2,1-4H3
InChIKeySAHLFRSZPIZYFL-UHFFFAOYSA-N
MW361.87 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 176655923) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate
PubChem CID176655923
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Nametert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCCCCl)cccc1-c1cccnc1C(=O)OC(C)(C)C
InChIInChI=1S/C20H24ClNO3/c1-14-15(8-5-10-17(14)24-13-7-11-21)16-9-6-12-22-18(16)19(23)25-20(2,3)4/h5-6,8-10,12H,7,11,13H2,1-4H3
InChIKeySAHLFRSZPIZYFL-UHFFFAOYSA-N
XLogP5.02
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate (CID 176655923) is tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCCCCl)cccc1-c1cccnc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate?
The InChIKey is SAHLFRSZPIZYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-14-15(8-5-10-17(14)24-13-7-11-21)16-9-6-12-22-18(16)19(23)25-20(2,3)4/h5-6,8-10,12H,7,11,13H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate?
tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 176655923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).