(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C23H22ClF3N4O4 — CID 130205675

IUPAC(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Oc3cccc(Cl)c3F)ncnc2cc1OCCOC(F)F
InChIInChI=1S/C23H22ClF3N4O4/c1-31(2)8-4-7-20(32)30-17-11-14-16(12-19(17)33-9-10-34-23(26)27)28-13-29-22(14)35-18-6-3-5-15(24)21(18)25/h3-7,11-13,23H,8-10H2,1-2H3,(H,30,32)/b7-4+
InChIKeyISLGYGZBXJDBJW-QPJJXVBHSA-N
MW510.90 g/mol
LogP4.89
Rot. Bonds11

About (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 130205675) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID130205675
Molecular FormulaC23H22ClF3N4O4
Molecular Weight510.90 g/mol
Exact Mass510.13
IUPAC Name(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Oc3cccc(Cl)c3F)ncnc2cc1OCCOC(F)F
InChIInChI=1S/C23H22ClF3N4O4/c1-31(2)8-4-7-20(32)30-17-11-14-16(12-19(17)33-9-10-34-23(26)27)28-13-29-22(14)35-18-6-3-5-15(24)21(18)25/h3-7,11-13,23H,8-10H2,1-2H3,(H,30,32)/b7-4+
InChIKeyISLGYGZBXJDBJW-QPJJXVBHSA-N
XLogP4.89
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-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

Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205532
(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
CID 130205671
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900255
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
(E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 168968454
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(2S)-1-methoxypropan-2-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 118900306
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(1-methoxypropan-2-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 129239937
4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine
CID 145347225
(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide
CID 145347200
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
CID 177208886
(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889676

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 130205675) is (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Oc3cccc(Cl)c3F)ncnc2cc1OCCOC(F)F.
What is the InChIKey of (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is ISLGYGZBXJDBJW-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4/c1-31(2)8-4-7-20(32)30-17-11-14-16(12-19(17)33-9-10-34-23(26)27)28-13-29-22(14)35-18-6-3-5-15(24)21(18)25/h3-7,11-13,23H,8-10H2,1-2H3,(H,30,32)/b7-4+.
What are the key properties of (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 510.90 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 130205675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).