4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile

C18H13ClFN3O2 — CID 5328851

IUPAC4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIInChI=1S/C18H13ClFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-11-3-4-14(20)13(19)5-11/h3-7,9H,1-2H3,(H,22,23)
InChIKeyLNWSYCUKHBLOIW-UHFFFAOYSA-N
MW357.77 g/mol
LogP4.66
Rot. Bonds4

About 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile (PubChem CID 5328851) has the molecular formula C18H13ClFN3O2 and a molecular weight of 357.77 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
PubChem CID5328851
Molecular FormulaC18H13ClFN3O2
Molecular Weight357.77 g/mol
Exact Mass357.07
IUPAC Name4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
SMILESCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIInChI=1S/C18H13ClFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-11-3-4-14(20)13(19)5-11/h3-7,9H,1-2H3,(H,22,23)
InChIKeyLNWSYCUKHBLOIW-UHFFFAOYSA-N
XLogP4.66
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile (CID 5328851) is 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile is COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OC.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
The InChIKey is LNWSYCUKHBLOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2/c1-24-16-6-12-15(7-17(16)25-2)22-9-10(8-21)18(12)23-11-3-4-14(20)13(19)5-11/h3-7,9H,1-2H3,(H,22,23).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile has a molecular weight of 357.77 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).