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

C27H27N3O3 — CID 126409789

IUPAC3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@@H](C)CC
InChIInChI=1S/C27H27N3O3/c1-4-19(3)33-24-16-15-20(17-25(24)32-5-2)18-28-30-26(21-11-7-6-8-12-21)29-23-14-10-9-13-22(23)27(30)31/h6-19H,4-5H2,1-3H3/t19-/m0/s1
InChIKeyUDXPAMQGZKEKEL-IBGZPJMESA-N
MW441.53 g/mol
LogP5.52
Rot. Bonds8

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

3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126409789) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126409789
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@@H](C)CC
InChIInChI=1S/C27H27N3O3/c1-4-19(3)33-24-16-15-20(17-25(24)32-5-2)18-28-30-26(21-11-7-6-8-12-21)29-23-14-10-9-13-22(23)27(30)31/h6-19H,4-5H2,1-3H3/t19-/m0/s1
InChIKeyUDXPAMQGZKEKEL-IBGZPJMESA-N
XLogP5.52
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407386
3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410410
3-[(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409174
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411172
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408846
3-[[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126406830
3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126406683
3-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126289802
3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126407955
3-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 23350628
[2-ethoxy-4-[[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126151713

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126409789) is 3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1O[C@@H](C)CC.
What is the InChIKey of 3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is UDXPAMQGZKEKEL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27N3O3/c1-4-19(3)33-24-16-15-20(17-25(24)32-5-2)18-28-30-26(21-11-7-6-8-12-21)29-23-14-10-9-13-22(23)27(30)31/h6-19H,4-5H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 441.53 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126409789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).