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

C29H20Br2N4O5 — CID 126406598

IUPAC3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C29H20Br2N4O5/c1-39-26-14-18(13-25(35(37)38)27(26)40-17-20-11-12-21(30)15-23(20)31)16-32-34-28(19-7-3-2-4-8-19)33-24-10-6-5-9-22(24)29(34)36/h2-16H,17H2,1H3
InChIKeyGFOVDSMDAIILBR-UHFFFAOYSA-N
MW664.31 g/mol
LogP6.97
Rot. Bonds8

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

3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126406598) has the molecular formula C29H20Br2N4O5 and a molecular weight of 664.31 g/mol. Its IUPAC name is 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126406598
Molecular FormulaC29H20Br2N4O5
Molecular Weight664.31 g/mol
Exact Mass661.98
IUPAC Name3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C29H20Br2N4O5/c1-39-26-14-18(13-25(35(37)38)27(26)40-17-20-11-12-21(30)15-23(20)31)16-32-34-28(19-7-3-2-4-8-19)33-24-10-6-5-9-22(24)29(34)36/h2-16H,17H2,1H3
InChIKeyGFOVDSMDAIILBR-UHFFFAOYSA-N
XLogP6.97
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.31
LogP ≤ 56.97
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-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407145
3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405313
2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409034
3-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409216
3-[[3-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409506
3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411801
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126406324
3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408770
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985
6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288443
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126305328
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126289959

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126406598) is 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br.
What is the InChIKey of 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is GFOVDSMDAIILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Br2N4O5/c1-39-26-14-18(13-25(35(37)38)27(26)40-17-20-11-12-21(30)15-23(20)31)16-32-34-28(19-7-3-2-4-8-19)33-24-10-6-5-9-22(24)29(34)36/h2-16H,17H2,1H3.
What are the key properties of 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 664.31 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126406598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).