3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C25H14Cl2F3N3O2 — CID 126302228

IUPAC3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C25H14Cl2F3N3O2/c1-2-10-35-22-19(26)11-15(12-20(22)27)14-31-33-23(16-6-5-7-17(13-16)25(28,29)30)32-21-9-4-3-8-18(21)24(33)34/h1,3-9,11-14H,10H2
InChIKeyHAEVYZOGYKATGO-UHFFFAOYSA-N
MW516.31 g/mol
LogP6.28
Rot. Bonds5

About 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126302228) has the molecular formula C25H14Cl2F3N3O2 and a molecular weight of 516.31 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126302228
Molecular FormulaC25H14Cl2F3N3O2
Molecular Weight516.31 g/mol
Exact Mass515.04
IUPAC Name3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C25H14Cl2F3N3O2/c1-2-10-35-22-19(26)11-15(12-20(22)27)14-31-33-23(16-6-5-7-17(13-16)25(28,29)30)32-21-9-4-3-8-18(21)24(33)34/h1,3-9,11-14H,10H2
InChIKeyHAEVYZOGYKATGO-UHFFFAOYSA-N
XLogP6.28
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.31
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126299491
(2S)-2-[2,6-dichloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126293567
3-[(3-chloro-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307332
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408259
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832
3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292764
3-[[3,5-dichloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126308161
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311604
3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126280842
3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126291545
3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299812
(2S)-2-[2-chloro-6-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126284784

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126302228) is 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is C#CCOc1c(Cl)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is HAEVYZOGYKATGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2F3N3O2/c1-2-10-35-22-19(26)11-15(12-20(22)27)14-31-33-23(16-6-5-7-17(13-16)25(28,29)30)32-21-9-4-3-8-18(21)24(33)34/h1,3-9,11-14H,10H2.
What are the key properties of 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 516.31 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126302228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).