3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

C25H23N3O2 — CID 126411172

IUPAC3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H23N3O2/c1-3-18(2)30-21-15-13-19(14-16-21)17-26-28-24(20-9-5-4-6-10-20)27-23-12-8-7-11-22(23)25(28)29/h4-18H,3H2,1-2H3/t18-/m0/s1
InChIKeyYSBVLBUGSFZBIL-SFHVURJKSA-N
MW397.48 g/mol
LogP5.12
Rot. Bonds6

About 3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126411172) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126411172
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H23N3O2/c1-3-18(2)30-21-15-13-19(14-16-21)17-26-28-24(20-9-5-4-6-10-20)27-23-12-8-7-11-22(23)25(28)29/h4-18H,3H2,1-2H3/t18-/m0/s1
InChIKeyYSBVLBUGSFZBIL-SFHVURJKSA-N
XLogP5.12
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.12
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-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410410
3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409789
3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407386
3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126282482
2-phenyl-3-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 71566728
[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126405316
3-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407956
3-(furan-3-ylmethylideneamino)-2-phenylquinazolin-4-one;3-[(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 67601435
3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126407955
3-[[3,5-dibromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302085
2-phenyl-3-(pyridin-4-ylmethylideneamino)quinazolin-4-one
CID 4025421
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-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126411172) is 3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is CC[C@H](C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is YSBVLBUGSFZBIL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-3-18(2)30-21-15-13-19(14-16-21)17-26-28-24(20-9-5-4-6-10-20)27-23-12-8-7-11-22(23)25(28)29/h4-18H,3H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 397.48 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126411172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).