4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline

C19H16Cl2N2O — CID 177172506

IUPAC4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline
SMILESClc1c(Oc2ccnc3ccccc23)ccc(N2CCCC2)c1Cl
InChIInChI=1S/C19H16Cl2N2O/c20-18-15(23-11-3-4-12-23)7-8-17(19(18)21)24-16-9-10-22-14-6-2-1-5-13(14)16/h1-2,5-10H,3-4,11-12H2
InChIKeyLGMBIFUGDBNBFR-UHFFFAOYSA-N
MW359.26 g/mol
LogP5.93
Rot. Bonds3

About 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline

4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline (PubChem CID 177172506) has the molecular formula C19H16Cl2N2O and a molecular weight of 359.26 g/mol. Its IUPAC name is 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline.

Molecular Properties

Compound Name4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline
PubChem CID177172506
Molecular FormulaC19H16Cl2N2O
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Name4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline
SMILESClc1c(Oc2ccnc3ccccc23)ccc(N2CCCC2)c1Cl
InChIInChI=1S/C19H16Cl2N2O/c20-18-15(23-11-3-4-12-23)7-8-17(19(18)21)24-16-9-10-22-14-6-2-1-5-13(14)16/h1-2,5-10H,3-4,11-12H2
InChIKeyLGMBIFUGDBNBFR-UHFFFAOYSA-N
XLogP5.93
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline?
The IUPAC name of 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline (CID 177172506) is 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline.
What is the SMILES notation for 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline?
The canonical SMILES for 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline is Clc1c(Oc2ccnc3ccccc23)ccc(N2CCCC2)c1Cl.
What is the InChIKey of 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline?
The InChIKey is LGMBIFUGDBNBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O/c20-18-15(23-11-3-4-12-23)7-8-17(19(18)21)24-16-9-10-22-14-6-2-1-5-13(14)16/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline?
4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline has a molecular weight of 359.26 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloro-4-pyrrolidin-1-ylphenoxy)quinoline is sourced from PubChem (CID 177172506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).