6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C26H23BrN4O4 — CID 126313109

IUPAC6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCc1cccc(COc2c(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C26H23BrN4O4/c1-16(2)25-29-22-11-10-20(27)13-21(22)26(32)30(25)28-14-19-8-5-9-23(31(33)34)24(19)35-15-18-7-4-6-17(3)12-18/h4-14,16H,15H2,1-3H3
InChIKeyRISZHFIDXSOXJK-UHFFFAOYSA-N
MW535.40 g/mol
LogP5.96
Rot. Bonds7

About 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126313109) has the molecular formula C26H23BrN4O4 and a molecular weight of 535.40 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126313109
Molecular FormulaC26H23BrN4O4
Molecular Weight535.40 g/mol
Exact Mass534.09
IUPAC Name6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCc1cccc(COc2c(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C26H23BrN4O4/c1-16(2)25-29-22-11-10-20(27)13-21(22)26(32)30(25)28-14-19-8-5-9-23(31(33)34)24(19)35-15-18-7-4-6-17(3)12-18/h4-14,16H,15H2,1-3H3
InChIKeyRISZHFIDXSOXJK-UHFFFAOYSA-N
XLogP5.96
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.40
LogP ≤ 55.96
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

6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302245
6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126319008
6-bromo-2-methyl-3-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126307319
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 126302704
2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298533
6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126304947
6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126289094
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126315915
6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308631
6-bromo-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126309510
6-bromo-3-[[5-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126305087
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319110

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126313109) is 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is Cc1cccc(COc2c(C=Nn3c(C(C)C)nc4ccc(Br)cc4c3=O)cccc2[N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is RISZHFIDXSOXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O4/c1-16(2)25-29-22-11-10-20(27)13-21(22)26(32)30(25)28-14-19-8-5-9-23(31(33)34)24(19)35-15-18-7-4-6-17(3)12-18/h4-14,16H,15H2,1-3H3.
What are the key properties of 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 535.40 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126313109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).