7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile

C20H18ClN3O3 — CID 22466649

IUPAC7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(C)c(O)c3)c(C#N)cnc2cc1OCCCl
InChIInChI=1S/C20H18ClN3O3/c1-12-3-4-14(7-17(12)25)24-20-13(10-22)11-23-16-9-19(27-6-5-21)18(26-2)8-15(16)20/h3-4,7-9,11,25H,5-6H2,1-2H3,(H,23,24)
InChIKeyAVGNNBHAGCJWPB-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.49
Rot. Bonds6

About 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile

7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile (PubChem CID 22466649) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
PubChem CID22466649
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(C)c(O)c3)c(C#N)cnc2cc1OCCCl
InChIInChI=1S/C20H18ClN3O3/c1-12-3-4-14(7-17(12)25)24-20-13(10-22)11-23-16-9-19(27-6-5-21)18(26-2)8-15(16)20/h3-4,7-9,11,25H,5-6H2,1-2H3,(H,23,24)
InChIKeyAVGNNBHAGCJWPB-UHFFFAOYSA-N
XLogP4.49
TPSA87.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
CID 157321460
CID 157321460
4-(2-hydroxy-4-methylanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466676
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
6-[2-(dimethylamino)ethoxy]-4-(3-hydroxy-4-methylanilino)-1,7-naphthyridine-3-carbonitrile
CID 18548946
7-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]oxy-N-hydroxyheptanamide
CID 85471342
6-(3-aminopropoxy)-4-[4-(1,3-dioxol-2-ylmethoxy)anilino]-7-methoxyquinoline-3-carbonitrile
CID 142857793
4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
CID 69053180
2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide
CID 142026555

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile (CID 22466649) is 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Nc3ccc(C)c(O)c3)c(C#N)cnc2cc1OCCCl.
What is the InChIKey of 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile?
The InChIKey is AVGNNBHAGCJWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-3-4-14(7-17(12)25)24-20-13(10-22)11-23-16-9-19(27-6-5-21)18(26-2)8-15(16)20/h3-4,7-9,11,25H,5-6H2,1-2H3,(H,23,24).
What are the key properties of 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile?
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile has a molecular weight of 383.84 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 22466649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).