3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C22H13ClF3N3O — CID 126300832

IUPAC3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H13ClF3N3O/c23-17-10-8-14(9-11-17)13-27-29-20(15-4-3-5-16(12-15)22(24,25)26)28-19-7-2-1-6-18(19)21(29)30/h1-13H
InChIKeyCDRPDURIRPESFI-UHFFFAOYSA-N
MW427.81 g/mol
LogP5.62
Rot. Bonds3

About 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126300832) has the molecular formula C22H13ClF3N3O and a molecular weight of 427.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126300832
Molecular FormulaC22H13ClF3N3O
Molecular Weight427.81 g/mol
Exact Mass427.07
IUPAC Name3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C22H13ClF3N3O/c23-17-10-8-14(9-11-17)13-27-29-20(15-4-3-5-16(12-15)22(24,25)26)28-19-7-2-1-6-18(19)21(29)30/h1-13H
InChIKeyCDRPDURIRPESFI-UHFFFAOYSA-N
XLogP5.62
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.81
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302228
3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126293668
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311604
3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294456
(2S)-2-[2,6-dichloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126293567
3-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126289802
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299024
3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290708
3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288321
3-[(3-methylfuran-2-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288265
3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300108

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126300832) is 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is CDRPDURIRPESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3O/c23-17-10-8-14(9-11-17)13-27-29-20(15-4-3-5-16(12-15)22(24,25)26)28-19-7-2-1-6-18(19)21(29)30/h1-13H.
What are the key properties of 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 427.81 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126300832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).