3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one

C21H13ClN4O4 — CID 137058329

IUPAC3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13ClN4O4/c22-16-10-13(11-18(19(16)27)26(29)30)12-23-25-20(14-6-2-1-3-7-14)24-17-9-5-4-8-15(17)21(25)28/h1-12,27H
InChIKeyUODMUXLWPNMLGJ-UHFFFAOYSA-N
MW420.81 g/mol
LogP4.21
Rot. Bonds4

About 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 137058329) has the molecular formula C21H13ClN4O4 and a molecular weight of 420.81 g/mol. Its IUPAC name is 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID137058329
Molecular FormulaC21H13ClN4O4
Molecular Weight420.81 g/mol
Exact Mass420.06
IUPAC Name3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13ClN4O4/c22-16-10-13(11-18(19(16)27)26(29)30)12-23-25-20(14-6-2-1-3-7-14)24-17-9-5-4-8-15(17)21(25)28/h1-12,27H
InChIKeyUODMUXLWPNMLGJ-UHFFFAOYSA-N
XLogP4.21
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126407290
methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126410787
3-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 137125742
3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411801
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
3-[(3-chloro-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126307332
2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409900
3-[(3-chloro-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292764
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126412389
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126406324
2-[2-chloro-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
CID 126299491
2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409034

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 137058329) is 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one is O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is UODMUXLWPNMLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O4/c22-16-10-13(11-18(19(16)27)26(29)30)12-23-25-20(14-6-2-1-3-7-14)24-17-9-5-4-8-15(17)21(25)28/h1-12,27H.
What are the key properties of 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 420.81 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 137058329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).