3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C33H22F3N3O2 — CID 126314574

IUPAC3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C33H22F3N3O2/c34-33(35,36)25-13-8-12-24(19-25)31-38-29-16-7-6-15-27(29)32(40)39(31)37-20-28-26-14-5-4-11-23(26)17-18-30(28)41-21-22-9-2-1-3-10-22/h1-20H,21H2
InChIKeyXMKGDCWMAINGFP-UHFFFAOYSA-N
MW549.55 g/mol
LogP7.70
Rot. Bonds6

About 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126314574) has the molecular formula C33H22F3N3O2 and a molecular weight of 549.55 g/mol. Its IUPAC name is 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126314574
Molecular FormulaC33H22F3N3O2
Molecular Weight549.55 g/mol
Exact Mass549.17
IUPAC Name3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C33H22F3N3O2/c34-33(35,36)25-13-8-12-24(19-25)31-38-29-16-7-6-15-27(29)32(40)39(31)37-20-28-26-14-5-4-11-23(26)17-18-30(28)41-21-22-9-2-1-3-10-22/h1-20H,21H2
InChIKeyXMKGDCWMAINGFP-UHFFFAOYSA-N
XLogP7.70
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409396
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283271
3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288321
3-[[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126308153
3-[[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406359
3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410697
3-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287722
3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406015
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126285890
3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307631
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303679

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126314574) is 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1c(OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is XMKGDCWMAINGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O2/c34-33(35,36)25-13-8-12-24(19-25)31-38-29-16-7-6-15-27(29)32(40)39(31)37-20-28-26-14-5-4-11-23(26)17-18-30(28)41-21-22-9-2-1-3-10-22/h1-20H,21H2.
What are the key properties of 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 549.55 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126314574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).