4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile

C21H20ClN3O4 — CID 23498091

IUPAC4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3cc(OC)ccc3Cl)c2cc1OC
InChIInChI=1S/C21H20ClN3O4/c1-26-6-7-29-20-10-17-15(9-19(20)28-3)21(13(11-23)12-24-17)25-18-8-14(27-2)4-5-16(18)22/h4-5,8-10,12H,6-7H2,1-3H3,(H,24,25)
InChIKeyIXYJWRDDISHFIM-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.55
Rot. Bonds8

About 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile

4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile (PubChem CID 23498091) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
PubChem CID23498091
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3cc(OC)ccc3Cl)c2cc1OC
InChIInChI=1S/C21H20ClN3O4/c1-26-6-7-29-20-10-17-15(9-19(20)28-3)21(13(11-23)12-24-17)25-18-8-14(27-2)4-5-16(18)22/h4-5,8-10,12H,6-7H2,1-3H3,(H,24,25)
InChIKeyIXYJWRDDISHFIM-UHFFFAOYSA-N
XLogP4.55
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
CID 69053180
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
6-chloro-4-(2,4-dimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 71779766
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
CID 142167880
4-(2,4-dichloro-5-hydroxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 58741108
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile (CID 23498091) is 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile is COCCOc1cc2ncc(C#N)c(Nc3cc(OC)ccc3Cl)c2cc1OC.
What is the InChIKey of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile?
The InChIKey is IXYJWRDDISHFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-26-6-7-29-20-10-17-15(9-19(20)28-3)21(13(11-23)12-24-17)25-18-8-14(27-2)4-5-16(18)22/h4-5,8-10,12H,6-7H2,1-3H3,(H,24,25).
What are the key properties of 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile?
4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile has a molecular weight of 413.86 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 23498091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).