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

C25H18F3I2N3O2 — CID 126290708

IUPAC3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCC(C)Oc1c(I)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C25H18F3I2N3O2/c1-14(2)35-22-19(29)10-15(11-20(22)30)13-31-33-23(16-6-5-7-17(12-16)25(26,27)28)32-21-9-4-3-8-18(21)24(33)34/h3-14H,1-2H3
InChIKeyLRVJCFWGFBQAQP-UHFFFAOYSA-N
MW703.24 g/mol
LogP6.96
Rot. Bonds5

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

3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126290708) has the molecular formula C25H18F3I2N3O2 and a molecular weight of 703.24 g/mol. Its IUPAC name is 3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126290708
Molecular FormulaC25H18F3I2N3O2
Molecular Weight703.24 g/mol
Exact Mass702.94
IUPAC Name3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCC(C)Oc1c(I)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1I
InChIInChI=1S/C25H18F3I2N3O2/c1-14(2)35-22-19(29)10-15(11-20(22)30)13-31-33-23(16-6-5-7-17(12-16)25(26,27)28)32-21-9-4-3-8-18(21)24(33)34/h3-14H,1-2H3
InChIKeyLRVJCFWGFBQAQP-UHFFFAOYSA-N
XLogP6.96
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.24
LogP ≤ 56.96
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

methyl (2S)-2-[2,6-diiodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126290541
3-[(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288321
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299024
(2R)-2-[2-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126301687
3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312353
3-[[3,5-dibromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302085
(2S)-2-[2,6-dichloro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126293567
3-[(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288477
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282482
(2R)-2-[2,6-diiodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126409104
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832
4-[[2-ethoxy-6-iodo-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126294689

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126290708) is 3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CC(C)Oc1c(I)cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1I.
What is the InChIKey of 3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is LRVJCFWGFBQAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3I2N3O2/c1-14(2)35-22-19(29)10-15(11-20(22)30)13-31-33-23(16-6-5-7-17(12-16)25(26,27)28)32-21-9-4-3-8-18(21)24(33)34/h3-14H,1-2H3.
What are the key properties of 3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 703.24 g/mol, XLogP of 6.96, 5 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-propan-2-yloxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126290708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).