2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate

C21H20ClNO2 — CID 1217108

IUPAC2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C21H20ClNO2/c1-13(2)12-25-21(24)18-11-20(15-6-4-14(3)5-7-15)23-19-9-8-16(22)10-17(18)19/h4-11,13H,12H2,1-3H3
InChIKeyQIRVSYCGRKFUAR-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.68
Rot. Bonds4

About 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate

2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 1217108) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID1217108
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(C)C)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C21H20ClNO2/c1-13(2)12-25-21(24)18-11-20(15-6-4-14(3)5-7-15)23-19-9-8-16(22)10-17(18)19/h4-11,13H,12H2,1-3H3
InChIKeyQIRVSYCGRKFUAR-UHFFFAOYSA-N
XLogP5.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate (CID 1217108) is 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(C)C)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is QIRVSYCGRKFUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-13(2)12-25-21(24)18-11-20(15-6-4-14(3)5-7-15)23-19-9-8-16(22)10-17(18)19/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate?
2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-chloro-2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 1217108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).