3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C27H23F3N4O2 — CID 126281526

IUPAC3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESC=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H23F3N4O2/c1-4-14-36-24-16-21(33(2)3)13-12-19(24)17-31-34-25(18-8-7-9-20(15-18)27(28,29)30)32-23-11-6-5-10-22(23)26(34)35/h4-13,15-17H,1,14H2,2-3H3
InChIKeyIVLMNIRYBXPMLY-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.60
Rot. Bonds7

About 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126281526) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126281526
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESC=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H23F3N4O2/c1-4-14-36-24-16-21(33(2)3)13-12-19(24)17-31-34-25(18-8-7-9-20(15-18)27(28,29)30)32-23-11-6-5-10-22(23)26(34)35/h4-13,15-17H,1,14H2,2-3H3
InChIKeyIVLMNIRYBXPMLY-UHFFFAOYSA-N
XLogP5.60
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126308441
ethyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126314111
methyl (2R)-2-[5-(dimethylamino)-2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126313306
3-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126284427
3-[[4-(dimethylamino)-2-phenylmethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409625
3-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126308153
3-[(2,3-dimethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303154
3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126309251
3-[[5-bromo-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282458
3-[(1-ethylindol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290786
3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299546
3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292764

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126281526) is 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is C=CCOc1cc(N(C)C)ccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is IVLMNIRYBXPMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-4-14-36-24-16-21(33(2)3)13-12-19(24)17-31-34-25(18-8-7-9-20(15-18)27(28,29)30)32-23-11-6-5-10-22(23)26(34)35/h4-13,15-17H,1,14H2,2-3H3.
What are the key properties of 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 492.50 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126281526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).