3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one

C16H10Cl2IN3O2 — CID 155542432

IUPAC3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(I)cc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H10Cl2IN3O2/c1-8-21-14-3-2-11(19)6-12(14)16(24)22(8)20-7-9-4-10(17)5-13(18)15(9)23/h2-7,23H,1H3/b20-7+
InChIKeyYGWVBLCGAMHFEL-IFRROFPPSA-N
MW474.09 g/mol
LogP4.20
Rot. Bonds2

About 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one

3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one (PubChem CID 155542432) has the molecular formula C16H10Cl2IN3O2 and a molecular weight of 474.09 g/mol. Its IUPAC name is 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one
PubChem CID155542432
Molecular FormulaC16H10Cl2IN3O2
Molecular Weight474.09 g/mol
Exact Mass472.92
IUPAC Name3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(I)cc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C16H10Cl2IN3O2/c1-8-21-14-3-2-11(19)6-12(14)16(24)22(8)20-7-9-4-10(17)5-13(18)15(9)23/h2-7,23H,1H3/b20-7+
InChIKeyYGWVBLCGAMHFEL-IFRROFPPSA-N
XLogP4.20
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.09
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one (CID 155542432) is 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one is Cc1nc2ccc(I)cc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one?
The InChIKey is YGWVBLCGAMHFEL-IFRROFPPSA-N. The full InChI is InChI=1S/C16H10Cl2IN3O2/c1-8-21-14-3-2-11(19)6-12(14)16(24)22(8)20-7-9-4-10(17)5-13(18)15(9)23/h2-7,23H,1H3/b20-7+.
What are the key properties of 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one?
3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one has a molecular weight of 474.09 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-6-iodo-2-methylquinazolin-4-one is sourced from PubChem (CID 155542432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).