(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide

C28H29ClFN5O4 — CID 89496391

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide
SMILESCCOCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC1CCOC1
InChIInChI=1S/C28H29ClFN5O4/c1-2-37-11-9-32-8-3-4-27(36)35-25-13-21-24(14-26(25)39-20-7-10-38-17-20)33-16-18(15-31)28(21)34-19-5-6-23(30)22(29)12-19/h3-6,12-14,16,20,32H,2,7-11,17H2,1H3,(H,33,34)(H,35,36)/b4-3+
InChIKeyNGSAJYOXSZWGDM-ONEGZZNKSA-N
MW554.02 g/mol
LogP4.93
Rot. Bonds12

About (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide (PubChem CID 89496391) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide
PubChem CID89496391
Molecular FormulaC28H29ClFN5O4
Molecular Weight554.02 g/mol
Exact Mass553.19
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide
SMILESCCOCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC1CCOC1
InChIInChI=1S/C28H29ClFN5O4/c1-2-37-11-9-32-8-3-4-27(36)35-25-13-21-24(14-26(25)39-20-7-10-38-17-20)33-16-18(15-31)28(21)34-19-5-6-23(30)22(29)12-19/h3-6,12-14,16,20,32H,2,7-11,17H2,1H3,(H,33,34)(H,35,36)/b4-3+
InChIKeyNGSAJYOXSZWGDM-ONEGZZNKSA-N
XLogP4.93
TPSA117.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide
CID 89496183
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[1-hydroxyethyl(methyl)amino]but-2-enamide
CID 89496186
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide
CID 123569397
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(6-hydroxyhexylamino)but-2-enamide
CID 123439918
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide
CID 174685613
N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123316787
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496189
N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123809351
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(E)-N-[4-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496251
(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 146255783
(E)-4-[bis[(1S)-1-hydroxyethyl]amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 146255799

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide (CID 89496391) is (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide is CCOCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC1CCOC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide?
The InChIKey is NGSAJYOXSZWGDM-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-2-37-11-9-32-8-3-4-27(36)35-25-13-21-24(14-26(25)39-20-7-10-38-17-20)33-16-18(15-31)28(21)34-19-5-6-23(30)22(29)12-19/h3-6,12-14,16,20,32H,2,7-11,17H2,1H3,(H,33,34)(H,35,36)/b4-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide has a molecular weight of 554.02 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide is sourced from PubChem (CID 89496391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).