2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide

C29H24F5N3O7 — CID 155671397

IUPAC2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOc1cc2ncnc(Oc3cc(F)c(C(=O)C(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c2cc1OCCOC
InChIInChI=1S/C29H24F5N3O7/c1-40-6-8-42-23-13-19-22(14-24(23)43-9-7-41-2)35-15-36-28(19)44-18-11-20(30)25(21(31)12-18)26(38)27(39)37-17-5-3-4-16(10-17)29(32,33)34/h3-5,10-15H,6-9H2,1-2H3,(H,37,39)
InChIKeyIBTVIUPTDZLOPZ-UHFFFAOYSA-N
MW621.52 g/mol
LogP5.59
Rot. Bonds13

About 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 155671397) has the molecular formula C29H24F5N3O7 and a molecular weight of 621.52 g/mol. Its IUPAC name is 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID155671397
Molecular FormulaC29H24F5N3O7
Molecular Weight621.52 g/mol
Exact Mass621.15
IUPAC Name2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOc1cc2ncnc(Oc3cc(F)c(C(=O)C(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c2cc1OCCOC
InChIInChI=1S/C29H24F5N3O7/c1-40-6-8-42-23-13-19-22(14-24(23)43-9-7-41-2)35-15-36-28(19)44-18-11-20(30)25(21(31)12-18)26(38)27(39)37-17-5-3-4-16(10-17)29(32,33)34/h3-5,10-15H,6-9H2,1-2H3,(H,37,39)
InChIKeyIBTVIUPTDZLOPZ-UHFFFAOYSA-N
XLogP5.59
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide (CID 155671397) is 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide is COCCOc1cc2ncnc(Oc3cc(F)c(C(=O)C(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c2cc1OCCOC.
What is the InChIKey of 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IBTVIUPTDZLOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N3O7/c1-40-6-8-42-23-13-19-22(14-24(23)43-9-7-41-2)35-15-36-28(19)44-18-11-20(30)25(21(31)12-18)26(38)27(39)37-17-5-3-4-16(10-17)29(32,33)34/h3-5,10-15H,6-9H2,1-2H3,(H,37,39).
What are the key properties of 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 621.52 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-2,6-difluorophenyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 155671397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).