4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile

C20H17ClN2O3 — CID 166329872

IUPAC4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(OCCCOc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H17ClN2O3/c1-24-17-7-8-19-18(11-17)20(14(12-22)13-23-19)26-10-2-9-25-16-5-3-15(21)4-6-16/h3-8,11,13H,2,9-10H2,1H3
InChIKeyIIKCWZHOJFRTQU-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.62
Rot. Bonds7

About 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile

4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 166329872) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile
PubChem CID166329872
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(OCCCOc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C20H17ClN2O3/c1-24-17-7-8-19-18(11-17)20(14(12-22)13-23-19)26-10-2-9-25-16-5-3-15(21)4-6-16/h3-8,11,13H,2,9-10H2,1H3
InChIKeyIIKCWZHOJFRTQU-UHFFFAOYSA-N
XLogP4.62
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
6-chloro-4-(2,4-dimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 71779766
3-(2,7-dimethoxyacridin-9-yl)oxypropan-1-amine
CID 53475922
4-(4-ethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 50768454
4-(3,5-dimethylanilino)-6-methoxyquinoline-3-carbonitrile
CID 97032475
6-methoxy-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768369
6-methoxy-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768424
6-methoxy-4-(1,3-thiazol-2-ylmethylamino)quinoline-3-carbonitrile
CID 91953514
4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
4-chloro-6-methoxyquinoline-3-carbonitrile
CID 87839135
4-chloro-3-(3-chloropropyl)-6-methoxyquinoline
CID 89139556
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile (CID 166329872) is 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile is COc1ccc2ncc(C#N)c(OCCCOc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is IIKCWZHOJFRTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-24-17-7-8-19-18(11-17)20(14(12-22)13-23-19)26-10-2-9-25-16-5-3-15(21)4-6-16/h3-8,11,13H,2,9-10H2,1H3.
What are the key properties of 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile?
4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 368.82 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenoxy)propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 166329872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).