3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one

C32H22N4O4 — CID 126406015

IUPAC3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12
InChIInChI=1S/C32H22N4O4/c37-32-27-15-6-7-16-29(27)34-31(24-11-2-1-3-12-24)35(32)33-20-28-26-14-5-4-10-23(26)17-18-30(28)40-21-22-9-8-13-25(19-22)36(38)39/h1-20H,21H2
InChIKeyCWYZUISFUNNIOW-UHFFFAOYSA-N
MW526.55 g/mol
LogP6.59
Rot. Bonds7

About 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one

3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126406015) has the molecular formula C32H22N4O4 and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126406015
Molecular FormulaC32H22N4O4
Molecular Weight526.55 g/mol
Exact Mass526.16
IUPAC Name3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12
InChIInChI=1S/C32H22N4O4/c37-32-27-15-6-7-16-29(27)34-31(24-11-2-1-3-12-24)35(32)33-20-28-26-14-5-4-10-23(26)17-18-30(28)40-21-22-9-8-13-25(19-22)36(38)39/h1-20H,21H2
InChIKeyCWYZUISFUNNIOW-UHFFFAOYSA-N
XLogP6.59
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 56.59
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-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410697
3-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407536
3-[[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406359
3-[[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407396
6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126287770
3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409396
3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314574
6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126308755
3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126291240
3-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406960
3-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126412889
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenyl)quinazolin-4-one
CID 137047003

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one (CID 126406015) is 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12.
What is the InChIKey of 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is CWYZUISFUNNIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4O4/c37-32-27-15-6-7-16-29(27)34-31(24-11-2-1-3-12-24)35(32)33-20-28-26-14-5-4-10-23(26)17-18-30(28)40-21-22-9-8-13-25(19-22)36(38)39/h1-20H,21H2.
What are the key properties of 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 526.55 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126406015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).