3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one

C25H21BrClN3O2 — CID 126407956

IUPAC3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H21BrClN3O2/c1-3-16(2)32-23-18(13-19(27)14-21(23)26)15-28-30-24(17-9-5-4-6-10-17)29-22-12-8-7-11-20(22)25(30)31/h4-16H,3H2,1-2H3/t16-/m1/s1
InChIKeyIDVPMLODIJXEDH-MRXNPFEDSA-N
MW510.82 g/mol
LogP6.54
Rot. Bonds6

About 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126407956) has the molecular formula C25H21BrClN3O2 and a molecular weight of 510.82 g/mol. Its IUPAC name is 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126407956
Molecular FormulaC25H21BrClN3O2
Molecular Weight510.82 g/mol
Exact Mass509.05
IUPAC Name3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H21BrClN3O2/c1-3-16(2)32-23-18(13-19(27)14-21(23)26)15-28-30-24(17-9-5-4-6-10-17)29-22-12-8-7-11-20(22)25(30)31/h4-16H,3H2,1-2H3/t16-/m1/s1
InChIKeyIDVPMLODIJXEDH-MRXNPFEDSA-N
XLogP6.54
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-bromo-2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126309699
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408034
3-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409619
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058322
3-[[3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410484
ethyl (2S)-2-[2-bromo-4-chloro-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126289405
4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409294
3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410858
3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410410
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411172
3-[[3,5-dibromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302085
3-[[2-[(2S)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409607

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126407956) is 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one is CC[C@@H](C)Oc1c(Br)cc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is IDVPMLODIJXEDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21BrClN3O2/c1-3-16(2)32-23-18(13-19(27)14-21(23)26)15-28-30-24(17-9-5-4-6-10-17)29-22-12-8-7-11-20(22)25(30)31/h4-16H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 510.82 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126407956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).