3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

C30H24N4O5 — CID 126405313

IUPAC3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C)c1
InChIInChI=1S/C30H24N4O5/c1-20-9-8-10-21(15-20)19-39-28-26(34(36)37)16-22(17-27(28)38-2)18-31-33-29(23-11-4-3-5-12-23)32-25-14-7-6-13-24(25)30(33)35/h3-18H,19H2,1-2H3
InChIKeyAXNRVLARCQHGFJ-UHFFFAOYSA-N
MW520.55 g/mol
LogP5.75
Rot. Bonds8

About 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126405313) has the molecular formula C30H24N4O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126405313
Molecular FormulaC30H24N4O5
Molecular Weight520.55 g/mol
Exact Mass520.17
IUPAC Name3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C)c1
InChIInChI=1S/C30H24N4O5/c1-20-9-8-10-21(15-20)19-39-28-26(34(36)37)16-22(17-27(28)38-2)18-31-33-29(23-11-4-3-5-12-23)32-25-14-7-6-13-24(25)30(33)35/h3-18H,19H2,1-2H3
InChIKeyAXNRVLARCQHGFJ-UHFFFAOYSA-N
XLogP5.75
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126284166
2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409034
3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406598
3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311244
3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126305879
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126406324
3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408537
3-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409216
3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126285890
3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292455
2-(1-benzofuran-2-yl)-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126284782
3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408770

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126405313) is 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C)c1.
What is the InChIKey of 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is AXNRVLARCQHGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O5/c1-20-9-8-10-21(15-20)19-39-28-26(34(36)37)16-22(17-27(28)38-2)18-31-33-29(23-11-4-3-5-12-23)32-25-14-7-6-13-24(25)30(33)35/h3-18H,19H2,1-2H3.
What are the key properties of 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 520.55 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126405313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).