3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid

C25H19N3O5 — CID 21035019

IUPAC3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid
SMILESCOc1ccccc1Oc1ccc(Nc2c(C#N)cnc3cc(C(=O)O)c(OC)cc23)cc1
InChIInChI=1S/C25H19N3O5/c1-31-21-5-3-4-6-22(21)33-17-9-7-16(8-10-17)28-24-15(13-26)14-27-20-11-19(25(29)30)23(32-2)12-18(20)24/h3-12,14H,1-2H3,(H,27,28)(H,29,30)
InChIKeyMRGXXMFDUJKAIZ-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.36
Rot. Bonds7

About 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid

3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid (PubChem CID 21035019) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid
PubChem CID21035019
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid
SMILESCOc1ccccc1Oc1ccc(Nc2c(C#N)cnc3cc(C(=O)O)c(OC)cc23)cc1
InChIInChI=1S/C25H19N3O5/c1-31-21-5-3-4-6-22(21)33-17-9-7-16(8-10-17)28-24-15(13-26)14-27-20-11-19(25(29)30)23(32-2)12-18(20)24/h3-12,14H,1-2H3,(H,27,28)(H,29,30)
InChIKeyMRGXXMFDUJKAIZ-UHFFFAOYSA-N
XLogP5.36
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-methoxy-4-[4-(2-methoxyphenoxy)anilino]-7-methylquinoline-3-carbonitrile
CID 142143779
6-methoxy-7-(methoxymethyl)-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 71211211
2-[2-[4-[(7-amino-3-cyano-6-methoxyquinolin-4-yl)amino]phenoxy]phenoxy]-N-methylacetamide
CID 21035003
7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 21035063
CID 157321460
CID 157321460
7-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 58651257
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 21035052
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]benzamide
CID 22466655
7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 69255583
7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile
CID 23437881

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid?
The IUPAC name of 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid (CID 21035019) is 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid.
What is the SMILES notation for 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid?
The canonical SMILES for 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid is COc1ccccc1Oc1ccc(Nc2c(C#N)cnc3cc(C(=O)O)c(OC)cc23)cc1.
What is the InChIKey of 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid?
The InChIKey is MRGXXMFDUJKAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-31-21-5-3-4-6-22(21)33-17-9-7-16(8-10-17)28-24-15(13-26)14-27-20-11-19(25(29)30)23(32-2)12-18(20)24/h3-12,14H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid?
3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid has a molecular weight of 441.44 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid is sourced from PubChem (CID 21035019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).