[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate

C23H17N3O3 — CID 126405316

IUPAC[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H17N3O3/c1-16(27)29-19-13-11-17(12-14-19)15-24-26-22(18-7-3-2-4-8-18)25-21-10-6-5-9-20(21)23(26)28/h2-15H,1H3
InChIKeyAXTQJHIBYBSCQU-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.87
Rot. Bonds4

About [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate

[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate (PubChem CID 126405316) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
PubChem CID126405316
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H17N3O3/c1-16(27)29-19-13-11-17(12-14-19)15-24-26-22(18-7-3-2-4-8-18)25-21-10-6-5-9-20(21)23(26)28/h2-15H,1H3
InChIKeyAXTQJHIBYBSCQU-UHFFFAOYSA-N
XLogP3.87
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-3-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 71566728
3-(furan-3-ylmethylideneamino)-2-phenylquinazolin-4-one;3-[(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 67601435
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411172
2-phenyl-3-(pyridin-4-ylmethylideneamino)quinazolin-4-one
CID 4025421
[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
CID 110520353
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126411584
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135770164
3-[3-(4-methoxyphenyl)prop-2-enylideneamino]-2-phenylquinazolin-4-one
CID 4611421
[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126406959
[4-nitro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126410366
3-[[4-(dimethylamino)phenyl]methylideneamino]-2-phenylquinazolin-4-one;3-(furan-3-ylmethylideneamino)-2-phenylquinazolin-4-one
CID 67601940
3-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 136904665

Frequently Asked Questions

What is the IUPAC name of [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The IUPAC name of [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate (CID 126405316) is [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The canonical SMILES for [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate is CC(=O)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
The InChIKey is AXTQJHIBYBSCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c1-16(27)29-19-13-11-17(12-14-19)15-24-26-22(18-7-3-2-4-8-18)25-21-10-6-5-9-20(21)23(26)28/h2-15H,1H3.
What are the key properties of [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate?
[4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate has a molecular weight of 383.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate is sourced from PubChem (CID 126405316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).