(E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C31H28ClF2N5O3 — CID 11238694

IUPAC(E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C31H28ClF2N5O3/c1-4-41-29-15-26-23(14-27(29)38-30(40)6-5-11-39(2)3)31(20(16-35)17-36-26)37-22-9-10-28(24(32)13-22)42-18-19-7-8-21(33)12-25(19)34/h5-10,12-15,17H,4,11,18H2,1-3H3,(H,36,37)(H,38,40)/b6-5+
InChIKeyUTHCWAKCUYYOJY-AATRIKPKSA-N
MW592.05 g/mol
LogP6.82
Rot. Bonds11

About (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11238694) has the molecular formula C31H28ClF2N5O3 and a molecular weight of 592.05 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11238694
Molecular FormulaC31H28ClF2N5O3
Molecular Weight592.05 g/mol
Exact Mass591.18
IUPAC Name(E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C31H28ClF2N5O3/c1-4-41-29-15-26-23(14-27(29)38-30(40)6-5-11-39(2)3)31(20(16-35)17-36-26)37-22-9-10-28(24(32)13-22)42-18-19-7-8-21(33)12-25(19)34/h5-10,12-15,17H,4,11,18H2,1-3H3,(H,36,37)(H,38,40)/b6-5+
InChIKeyUTHCWAKCUYYOJY-AATRIKPKSA-N
XLogP6.82
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11238694) is (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is UTHCWAKCUYYOJY-AATRIKPKSA-N. The full InChI is InChI=1S/C31H28ClF2N5O3/c1-4-41-29-15-26-23(14-27(29)38-30(40)6-5-11-39(2)3)31(20(16-35)17-36-26)37-22-9-10-28(24(32)13-22)42-18-19-7-8-21(33)12-25(19)34/h5-10,12-15,17H,4,11,18H2,1-3H3,(H,36,37)(H,38,40)/b6-5+.
What are the key properties of (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 592.05 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-[(2,4-difluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11238694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).