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

C22H16ClN3O3 — CID 137058327

IUPAC3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O
InChIInChI=1S/C22H16ClN3O3/c1-29-19-12-16(23)11-15(20(19)27)13-24-26-21(14-7-3-2-4-8-14)25-18-10-6-5-9-17(18)22(26)28/h2-13,27H,1H3
InChIKeyYYHYVJJZXWCLEQ-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.31
Rot. Bonds4

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

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 137058327) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID137058327
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O
InChIInChI=1S/C22H16ClN3O3/c1-29-19-12-16(23)11-15(20(19)27)13-24-26-21(14-7-3-2-4-8-14)25-18-10-6-5-9-17(18)22(26)28/h2-13,27H,1H3
InChIKeyYYHYVJJZXWCLEQ-UHFFFAOYSA-N
XLogP4.31
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126406959
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058322
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409787
3-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 136904665
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135770164
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135452571
3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409142
(2R)-2-[4-chloro-2-methoxy-6-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
CID 126292963
[4-chloro-2-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 126412173
2-[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126410229
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinazolin-4-one
CID 137283573

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 137058327) is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1O.
What is the InChIKey of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is YYHYVJJZXWCLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c1-29-19-12-16(23)11-15(20(19)27)13-24-26-21(14-7-3-2-4-8-14)25-18-10-6-5-9-17(18)22(26)28/h2-13,27H,1H3.
What are the key properties of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 405.84 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 137058327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).