3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one

C31H21N3O3 — CID 135455051

IUPAC3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(-c2ccc(/N=C/C3=C(O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C31H21N3O3/c1-19-33-28-9-5-4-8-26(28)31(37)34(19)23-16-12-21(13-17-23)20-10-14-22(15-11-20)32-18-27-29(35)24-6-2-3-7-25(24)30(27)36/h2-18,35H,1H3/b32-18+
InChIKeyZPZNFADXHGLDCB-KCSSXMTESA-N
MW483.53 g/mol
LogP6.23
Rot. Bonds4

About 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one

3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one (PubChem CID 135455051) has the molecular formula C31H21N3O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one
PubChem CID135455051
Molecular FormulaC31H21N3O3
Molecular Weight483.53 g/mol
Exact Mass483.16
IUPAC Name3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(-c2ccc(/N=C/C3=C(O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C31H21N3O3/c1-19-33-28-9-5-4-8-26(28)31(37)34(19)23-16-12-21(13-17-23)20-10-14-22(15-11-20)32-18-27-29(35)24-6-2-3-7-25(24)30(27)36/h2-18,35H,1H3/b32-18+
InChIKeyZPZNFADXHGLDCB-KCSSXMTESA-N
XLogP6.23
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one
CID 135457763
3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one
CID 127257164
3-(4-ethylphenyl)-2-methylquinazolin-4-one;hydrochloride
CID 165362442
3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
CID 135403431
2-methyl-3,6-diphenylquinazolin-4-one
CID 155516068
2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7294903
2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]quinazolin-4-one
CID 17471641
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
4-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 7294843
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]propanamide
CID 7294898
3-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-2-methylquinazolin-4-one
CID 126769930

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one (CID 135455051) is 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1ccc(-c2ccc(/N=C/C3=C(O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one?
The InChIKey is ZPZNFADXHGLDCB-KCSSXMTESA-N. The full InChI is InChI=1S/C31H21N3O3/c1-19-33-28-9-5-4-8-26(28)31(37)34(19)23-16-12-21(13-17-23)20-10-14-22(15-11-20)32-18-27-29(35)24-6-2-3-7-25(24)30(27)36/h2-18,35H,1H3/b32-18+.
What are the key properties of 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one?
3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one has a molecular weight of 483.53 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]phenyl]phenyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 135455051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).