N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide

C31H21F4IN4O4 — CID 126306463

IUPACN-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
SMILESCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C31H21F4IN4O4/c1-43-26-14-18(13-24(36)28(26)44-17-27(41)38-22-11-9-21(32)10-12-22)16-37-40-29(19-5-4-6-20(15-19)31(33,34)35)39-25-8-3-2-7-23(25)30(40)42/h2-16H,17H2,1H3,(H,38,41)
InChIKeyVYULEBWADFAJBL-UHFFFAOYSA-N
MW716.43 g/mol
LogP6.73
Rot. Bonds8

About N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide

N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126306463) has the molecular formula C31H21F4IN4O4 and a molecular weight of 716.43 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
PubChem CID126306463
Molecular FormulaC31H21F4IN4O4
Molecular Weight716.43 g/mol
Exact Mass716.05
IUPAC NameN-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
SMILESCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C31H21F4IN4O4/c1-43-26-14-18(13-24(36)28(26)44-17-27(41)38-22-11-9-21(32)10-12-22)16-37-40-29(19-5-4-6-20(15-19)31(33,34)35)39-25-8-3-2-7-23(25)30(40)42/h2-16H,17H2,1H3,(H,38,41)
InChIKeyVYULEBWADFAJBL-UHFFFAOYSA-N
XLogP6.73
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.43
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126281690
2-[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126307286
2-[2-bromo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126297804
N-(4-fluorophenyl)-2-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126308194
N-(4-chlorophenyl)-2-[2-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide
CID 126313347
2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126286007
3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312353
2-[2,6-dimethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126410864
2-[4-bromo-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126291218
2-[3-bromo-2-chloro-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126289469
2-[2-ethoxy-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126302824
2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126410249

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide (CID 126306463) is N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide is COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide?
The InChIKey is VYULEBWADFAJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F4IN4O4/c1-43-26-14-18(13-24(36)28(26)44-17-27(41)38-22-11-9-21(32)10-12-22)16-37-40-29(19-5-4-6-20(15-19)31(33,34)35)39-25-8-3-2-7-23(25)30(40)42/h2-16H,17H2,1H3,(H,38,41).
What are the key properties of N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide?
N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 716.43 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126306463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).