(4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

C23H16N2O3 — CID 5179885

IUPAC(4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCc3ccc(C#N)cc3)c3ccccc3n2)o1
InChIInChI=1S/C23H16N2O3/c1-15-6-11-22(28-15)21-12-19(18-4-2-3-5-20(18)25-21)23(26)27-14-17-9-7-16(13-24)8-10-17/h2-12H,14H2,1H3
InChIKeyLBJPHCFAKWLGQK-UHFFFAOYSA-N
MW368.39 g/mol
LogP5.03
Rot. Bonds4

About (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

(4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (PubChem CID 5179885) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
PubChem CID5179885
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name(4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCc3ccc(C#N)cc3)c3ccccc3n2)o1
InChIInChI=1S/C23H16N2O3/c1-15-6-11-22(28-15)21-12-19(18-4-2-3-5-20(18)25-21)23(26)27-14-17-9-7-16(13-24)8-10-17/h2-12H,14H2,1H3
InChIKeyLBJPHCFAKWLGQK-UHFFFAOYSA-N
XLogP5.03
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (CID 5179885) is (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCc3ccc(C#N)cc3)c3ccccc3n2)o1.
What is the InChIKey of (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The InChIKey is LBJPHCFAKWLGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c1-15-6-11-22(28-15)21-12-19(18-4-2-3-5-20(18)25-21)23(26)27-14-17-9-7-16(13-24)8-10-17/h2-12H,14H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
(4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 5179885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).