2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane

C23H23F3N2O4Si — CID 142555243

IUPAC2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane
SMILESCOc1cc2ncnc(Oc3cccc(C#C[Si](C)(C)C)c3F)c2cc1OCCOC(F)F
InChIInChI=1S/C23H23F3N2O4Si/c1-29-19-13-17-16(12-20(19)30-9-10-31-23(25)26)22(28-14-27-17)32-18-7-5-6-15(21(18)24)8-11-33(2,3)4/h5-7,12-14,23H,9-10H2,1-4H3
InChIKeyKHYBYXSJDOWJHQ-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.42
Rot. Bonds8

About 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane

2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane (PubChem CID 142555243) has the molecular formula C23H23F3N2O4Si and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane
PubChem CID142555243
Molecular FormulaC23H23F3N2O4Si
Molecular Weight476.53 g/mol
Exact Mass476.14
IUPAC Name2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane
SMILESCOc1cc2ncnc(Oc3cccc(C#C[Si](C)(C)C)c3F)c2cc1OCCOC(F)F
InChIInChI=1S/C23H23F3N2O4Si/c1-29-19-13-17-16(12-20(19)30-9-10-31-23(25)26)22(28-14-27-17)32-18-7-5-6-15(21(18)24)8-11-33(2,3)4/h5-7,12-14,23H,9-10H2,1-4H3
InChIKeyKHYBYXSJDOWJHQ-UHFFFAOYSA-N
XLogP5.42
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane
CID 142555244
[2-fluoro-3-[6-methoxy-7-[2-(oxan-2-yloxy)ethoxy]quinazolin-4-yl]oxyphenyl] acetate
CID 123631011
(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205675
ethane;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-propoxyquinazoline
CID 142999087
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
CID 122446160
3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinazolin-4-yl]oxy-N-methylaniline
CID 168943068
N-(3-chlorophenyl)-6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-amine
CID 122485483
4-(4-fluoro-1,2-dimethylindol-5-yl)oxy-6,7-dimethoxyquinazoline;propane
CID 142986375
1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
CID 58267808
N-[3-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]-N-methylpentan-1-amine
CID 143466898
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine
CID 170672739
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluorophenyl]acetic acid
CID 66907480

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane (CID 142555243) is 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane is COc1cc2ncnc(Oc3cccc(C#C[Si](C)(C)C)c3F)c2cc1OCCOC(F)F.
What is the InChIKey of 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane?
The InChIKey is KHYBYXSJDOWJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4Si/c1-29-19-13-17-16(12-20(19)30-9-10-31-23(25)26)22(28-14-27-17)32-18-7-5-6-15(21(18)24)8-11-33(2,3)4/h5-7,12-14,23H,9-10H2,1-4H3.
What are the key properties of 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane?
2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane has a molecular weight of 476.53 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[2-(difluoromethoxy)ethoxy]-7-methoxyquinazolin-4-yl]oxy-2-fluorophenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 142555243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).