(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide

C25H24Cl2N4O3 — CID 177179315

IUPAC(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3ccc(OC)c(Cl)c3)c2cc1NC(=O)/C=C/CCl
InChIInChI=1S/C25H24Cl2N4O3/c1-4-19-17(14-28)25(29-15-8-9-22(33-3)18(27)11-15)16-12-21(31-24(32)7-6-10-26)23(34-5-2)13-20(16)30-19/h6-9,11-13H,4-5,10H2,1-3H3,(H,29,30)(H,31,32)/b7-6+
InChIKeySZYXPLMGJILDQK-VOTSOKGWSA-N
MW499.40 g/mol
LogP6.21
Rot. Bonds9

About (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide

(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide (PubChem CID 177179315) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
PubChem CID177179315
Molecular FormulaC25H24Cl2N4O3
Molecular Weight499.40 g/mol
Exact Mass498.12
IUPAC Name(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3ccc(OC)c(Cl)c3)c2cc1NC(=O)/C=C/CCl
InChIInChI=1S/C25H24Cl2N4O3/c1-4-19-17(14-28)25(29-15-8-9-22(33-3)18(27)11-15)16-12-21(31-24(32)7-6-10-26)23(34-5-2)13-20(16)30-19/h6-9,11-13H,4-5,10H2,1-3H3,(H,29,30)(H,31,32)/b7-6+
InChIKeySZYXPLMGJILDQK-VOTSOKGWSA-N
XLogP6.21
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide (CID 177179315) is (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Nc3ccc(OC)c(Cl)c3)c2cc1NC(=O)/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide?
The InChIKey is SZYXPLMGJILDQK-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c1-4-19-17(14-28)25(29-15-8-9-22(33-3)18(27)11-15)16-12-21(31-24(32)7-6-10-26)23(34-5-2)13-20(16)30-19/h6-9,11-13H,4-5,10H2,1-3H3,(H,29,30)(H,31,32)/b7-6+.
What are the key properties of (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide?
(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide has a molecular weight of 499.40 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide is sourced from PubChem (CID 177179315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).