N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide

C24H23ClFN5O2 — CID 71070999

IUPACN-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)NCCOc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C24H23ClFN5O2/c1-31(2)10-3-4-23(32)28-9-11-33-18-6-8-22-19(13-18)24(16(14-27)15-29-22)30-17-5-7-21(26)20(25)12-17/h3-8,12-13,15H,9-11H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyIXMQMKGBJMDZEL-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.26
Rot. Bonds9

About N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide

N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide (PubChem CID 71070999) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide
PubChem CID71070999
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC NameN-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)NCCOc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C24H23ClFN5O2/c1-31(2)10-3-4-23(32)28-9-11-33-18-6-8-22-19(13-18)24(16(14-27)15-29-22)30-17-5-7-21(26)20(25)12-17/h3-8,12-13,15H,9-11H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyIXMQMKGBJMDZEL-UHFFFAOYSA-N
XLogP4.26
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide (CID 71070999) is N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)NCCOc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is IXMQMKGBJMDZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-31(2)10-3-4-23(32)28-9-11-33-18-6-8-22-19(13-18)24(16(14-27)15-29-22)30-17-5-7-21(26)20(25)12-17/h3-8,12-13,15H,9-11H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide?
N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 467.93 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]oxyethyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71070999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).