3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H18F3I2N3O2 — CID 126288321

IUPAC3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(I)c(OCc2ccccc2)c(I)c1
InChIInChI=1S/C29H18F3I2N3O2/c30-29(31,32)21-10-6-9-20(15-21)27-36-25-12-5-4-11-22(25)28(38)37(27)35-16-19-13-23(33)26(24(34)14-19)39-17-18-7-2-1-3-8-18/h1-16H,17H2
InChIKeyOYTIHRUOQDPKDD-UHFFFAOYSA-N
MW751.28 g/mol
LogP7.75
Rot. Bonds6

About 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126288321) has the molecular formula C29H18F3I2N3O2 and a molecular weight of 751.28 g/mol. Its IUPAC name is 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126288321
Molecular FormulaC29H18F3I2N3O2
Molecular Weight751.28 g/mol
Exact Mass750.94
IUPAC Name3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(I)c(OCc2ccccc2)c(I)c1
InChIInChI=1S/C29H18F3I2N3O2/c30-29(31,32)21-10-6-9-20(15-21)27-36-25-12-5-4-11-22(25)28(38)37(27)35-16-19-13-23(33)26(24(34)14-19)39-17-18-7-2-1-3-8-18/h1-16H,17H2
InChIKeyOYTIHRUOQDPKDD-UHFFFAOYSA-N
XLogP7.75
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126294689
3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126290708
3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312353
3-[(3-chloro-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307332
3-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287722
4-[[2,6-dibromo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126295947
3-[[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409517
3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312725
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300258
2-[[2-iodo-6-methoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126303280
3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314574
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126288321) is 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(I)c(OCc2ccccc2)c(I)c1.
What is the InChIKey of 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is OYTIHRUOQDPKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F3I2N3O2/c30-29(31,32)21-10-6-9-20(15-21)27-36-25-12-5-4-11-22(25)28(38)37(27)35-16-19-13-23(33)26(24(34)14-19)39-17-18-7-2-1-3-8-18/h1-16H,17H2.
What are the key properties of 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 751.28 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126288321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).