propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate

C19H16ClNO2 — CID 698744

IUPACpropan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCC(C)OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C19H16ClNO2/c1-12(2)23-19(22)16-11-18(13-7-9-14(20)10-8-13)21-17-6-4-3-5-15(16)17/h3-12H,1-2H3
InChIKeyVQFNGEZVFCPUHL-UHFFFAOYSA-N
MW325.80 g/mol
LogP5.12
Rot. Bonds3

About propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate

propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 698744) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID698744
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Namepropan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCC(C)OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C19H16ClNO2/c1-12(2)23-19(22)16-11-18(13-7-9-14(20)10-8-13)21-17-6-4-3-5-15(16)17/h3-12H,1-2H3
InChIKeyVQFNGEZVFCPUHL-UHFFFAOYSA-N
XLogP5.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.80
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 698744) is propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate is CC(C)OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is VQFNGEZVFCPUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-12(2)23-19(22)16-11-18(13-7-9-14(20)10-8-13)21-17-6-4-3-5-15(16)17/h3-12H,1-2H3.
What are the key properties of propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate?
propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 325.80 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 698744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).