6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one

C26H22BrFIN3O3 — CID 126311218

IUPAC6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C26H22BrFIN3O3/c1-3-24-31-22-10-9-18(27)13-19(22)26(33)32(24)30-14-16-11-21(29)25(23(12-16)34-4-2)35-15-17-7-5-6-8-20(17)28/h5-14H,3-4,15H2,1-2H3
InChIKeyLLZPTGDMESPGNV-UHFFFAOYSA-N
MW650.29 g/mol
LogP6.32
Rot. Bonds8

About 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126311218) has the molecular formula C26H22BrFIN3O3 and a molecular weight of 650.29 g/mol. Its IUPAC name is 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126311218
Molecular FormulaC26H22BrFIN3O3
Molecular Weight650.29 g/mol
Exact Mass648.99
IUPAC Name6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C26H22BrFIN3O3/c1-3-24-31-22-10-9-18(27)13-19(22)26(33)32(24)30-14-16-11-21(29)25(23(12-16)34-4-2)35-15-17-7-5-6-8-20(17)28/h5-14H,3-4,15H2,1-2H3
InChIKeyLLZPTGDMESPGNV-UHFFFAOYSA-N
XLogP6.32
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.29
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126322439
6-bromo-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287108
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297408
6-bromo-3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313155
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126320223
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126299424
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313433
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126289030
6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126314944
6-bromo-3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126305575
6-bromo-2-ethyl-3-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126296620
6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126331177

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126311218) is 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccccc1F.
What is the InChIKey of 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is LLZPTGDMESPGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFIN3O3/c1-3-24-31-22-10-9-18(27)13-19(22)26(33)32(24)30-14-16-11-21(29)25(23(12-16)34-4-2)35-15-17-7-5-6-8-20(17)28/h5-14H,3-4,15H2,1-2H3.
What are the key properties of 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 650.29 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126311218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).