4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile

C29H28FN3O6 — CID 69053180

IUPAC4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3ccc(Oc4cccc(F)c4)c(OC)c3)c2cc1OCCOC
InChIInChI=1S/C29H28FN3O6/c1-34-9-11-37-27-15-23-24(16-28(27)38-12-10-35-2)32-18-19(17-31)29(23)33-21-7-8-25(26(14-21)36-3)39-22-6-4-5-20(30)13-22/h4-8,13-16,18H,9-12H2,1-3H3,(H,32,33)
InChIKeyCYMNQVBKGPBXMI-UHFFFAOYSA-N
MW533.56 g/mol
LogP5.84
Rot. Bonds13

About 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile

4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile (PubChem CID 69053180) has the molecular formula C29H28FN3O6 and a molecular weight of 533.56 g/mol. Its IUPAC name is 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
PubChem CID69053180
Molecular FormulaC29H28FN3O6
Molecular Weight533.56 g/mol
Exact Mass533.20
IUPAC Name4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile
SMILESCOCCOc1cc2ncc(C#N)c(Nc3ccc(Oc4cccc(F)c4)c(OC)c3)c2cc1OCCOC
InChIInChI=1S/C29H28FN3O6/c1-34-9-11-37-27-15-23-24(16-28(27)38-12-10-35-2)32-18-19(17-31)29(23)33-21-7-8-25(26(14-21)36-3)39-22-6-4-5-20(30)13-22/h4-8,13-16,18H,9-12H2,1-3H3,(H,32,33)
InChIKeyCYMNQVBKGPBXMI-UHFFFAOYSA-N
XLogP5.84
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 23498091
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
6-fluoro-4-(3-methoxyanilino)quinoline-3-carbonitrile
CID 50768577
6-amino-4-(4-fluoro-3-methylanilino)-7-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 70661673
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
7-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]oxy-N-hydroxyheptanamide
CID 85471342
2-[3-[4-[[7-(3-chloropropoxy)-3-cyano-6-methoxyquinolin-4-yl]amino]phenoxy]phenoxy]-N-cyclobutylacetamide
CID 142026555
6-methoxy-7-(methoxymethyl)-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 71211211
7-(2-chloroethoxy)-4-(3-hydroxy-4-methylanilino)-6-methoxyquinoline-3-carbonitrile
CID 22466649
3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid
CID 21035019

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile (CID 69053180) is 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile is COCCOc1cc2ncc(C#N)c(Nc3ccc(Oc4cccc(F)c4)c(OC)c3)c2cc1OCCOC.
What is the InChIKey of 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
The InChIKey is CYMNQVBKGPBXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O6/c1-34-9-11-37-27-15-23-24(16-28(27)38-12-10-35-2)32-18-19(17-31)29(23)33-21-7-8-25(26(14-21)36-3)39-22-6-4-5-20(30)13-22/h4-8,13-16,18H,9-12H2,1-3H3,(H,32,33).
What are the key properties of 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile?
4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile has a molecular weight of 533.56 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenoxy)-3-methoxyanilino]-6,7-bis(2-methoxyethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 69053180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).