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

C27H27N3O4 — CID 126410410

IUPAC3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H27N3O4/c1-5-18(2)34-25-23(32-3)15-19(16-24(25)33-4)17-28-30-26(20-11-7-6-8-12-20)29-22-14-10-9-13-21(22)27(30)31/h6-18H,5H2,1-4H3/t18-/m1/s1
InChIKeyPOKLBEWSNOICJV-GOSISDBHSA-N
MW457.53 g/mol
LogP5.14
Rot. Bonds8

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

3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126410410) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126410410
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H27N3O4/c1-5-18(2)34-25-23(32-3)15-19(16-24(25)33-4)17-28-30-26(20-11-7-6-8-12-20)29-22-14-10-9-13-21(22)27(30)31/h6-18H,5H2,1-4H3/t18-/m1/s1
InChIKeyPOKLBEWSNOICJV-GOSISDBHSA-N
XLogP5.14
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one with MolForge

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Related Compounds

3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409789
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411172
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409051
3-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126408624
2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294081
3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126288208
3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408537
3-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 136904665
3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407386
3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408770
ethyl (2R)-2-[2-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]-6-prop-2-enylphenoxy]propanoate
CID 126405194
ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126410101

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126410410) is 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is POKLBEWSNOICJV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-5-18(2)34-25-23(32-3)15-19(16-24(25)33-4)17-28-30-26(20-11-7-6-8-12-20)29-22-14-10-9-13-21(22)27(30)31/h6-18H,5H2,1-4H3/t18-/m1/s1.
What are the key properties of 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 457.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126410410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).