6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile

C27H22ClFN4O3 — CID 89496202

IUPAC6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(OC3CCOC3)c(N)cc2c1Nc1ccc(OCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C27H22ClFN4O3/c28-18-3-1-16(2-4-18)14-35-25-6-5-19(9-22(25)29)33-27-17(12-30)13-32-24-11-26(23(31)10-21(24)27)36-20-7-8-34-15-20/h1-6,9-11,13,20H,7-8,14-15,31H2,(H,32,33)
InChIKeyXYQNRLAMGGPLED-UHFFFAOYSA-N
MW504.95 g/mol
LogP5.97
Rot. Bonds7

About 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile

6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (PubChem CID 89496202) has the molecular formula C27H22ClFN4O3 and a molecular weight of 504.95 g/mol. Its IUPAC name is 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
PubChem CID89496202
Molecular FormulaC27H22ClFN4O3
Molecular Weight504.95 g/mol
Exact Mass504.14
IUPAC Name6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(OC3CCOC3)c(N)cc2c1Nc1ccc(OCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C27H22ClFN4O3/c28-18-3-1-16(2-4-18)14-35-25-6-5-19(9-22(25)29)33-27-17(12-30)13-32-24-11-26(23(31)10-21(24)27)36-20-7-8-34-15-20/h1-6,9-11,13,20H,7-8,14-15,31H2,(H,32,33)
InChIKeyXYQNRLAMGGPLED-UHFFFAOYSA-N
XLogP5.97
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile (CID 89496202) is 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is N#Cc1cnc2cc(OC3CCOC3)c(N)cc2c1Nc1ccc(OCc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?
The InChIKey is XYQNRLAMGGPLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3/c28-18-3-1-16(2-4-18)14-35-25-6-5-19(9-22(25)29)33-27-17(12-30)13-32-24-11-26(23(31)10-21(24)27)36-20-7-8-34-15-20/h1-6,9-11,13,20H,7-8,14-15,31H2,(H,32,33).
What are the key properties of 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile?
6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile has a molecular weight of 504.95 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile is sourced from PubChem (CID 89496202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).