3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C29H17Cl2F3N4O4 — CID 126295275

IUPAC3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C29H17Cl2F3N4O4/c30-21-10-9-19(23(31)14-21)16-42-26-11-8-17(12-25(26)38(40)41)15-35-37-27(18-4-3-5-20(13-18)29(32,33)34)36-24-7-2-1-6-22(24)28(37)39/h1-15H,16H2
InChIKeyDZIFYHAOVOCRCA-UHFFFAOYSA-N
MW613.38 g/mol
LogP7.76
Rot. Bonds7

About 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126295275) has the molecular formula C29H17Cl2F3N4O4 and a molecular weight of 613.38 g/mol. Its IUPAC name is 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126295275
Molecular FormulaC29H17Cl2F3N4O4
Molecular Weight613.38 g/mol
Exact Mass612.06
IUPAC Name3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C29H17Cl2F3N4O4/c30-21-10-9-19(23(31)14-21)16-42-26-11-8-17(12-25(26)38(40)41)15-35-37-27(18-4-3-5-20(13-18)29(32,33)34)36-24-7-2-1-6-22(24)28(37)39/h1-15H,16H2
InChIKeyDZIFYHAOVOCRCA-UHFFFAOYSA-N
XLogP7.76
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.38
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126285890
3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126313141
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303679
3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126293668
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288376
3-[[3-chloro-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299812
3-[(3-chloro-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307332
3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126291240
3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292764
2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126299491
3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282635
3-[(4-chlorophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126300832

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126295275) is 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is DZIFYHAOVOCRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl2F3N4O4/c30-21-10-9-19(23(31)14-21)16-42-26-11-8-17(12-25(26)38(40)41)15-35-37-27(18-4-3-5-20(13-18)29(32,33)34)36-24-7-2-1-6-22(24)28(37)39/h1-15H,16H2.
What are the key properties of 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 613.38 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126295275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).