3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one

C23H17IN2O3 — CID 135875618

IUPAC3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(-c3ccccc3)c(O)c2)c2cc(I)ccc12
InChIInChI=1S/C23H17IN2O3/c24-16-7-9-18-19(11-16)20(23(29)26-22(18)28)13-25-12-14-6-8-17(21(27)10-14)15-4-2-1-3-5-15/h1-11,13,27H,12H2,(H2,26,28,29)/b25-13+
InChIKeyQMYLLJCZMCNDNK-DHRITJCHSA-N
MW496.30 g/mol
LogP4.83
Rot. Bonds4

About 3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one

3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (PubChem CID 135875618) has the molecular formula C23H17IN2O3 and a molecular weight of 496.30 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
PubChem CID135875618
Molecular FormulaC23H17IN2O3
Molecular Weight496.30 g/mol
Exact Mass496.03
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(-c3ccccc3)c(O)c2)c2cc(I)ccc12
InChIInChI=1S/C23H17IN2O3/c24-16-7-9-18-19(11-16)20(23(29)26-22(18)28)13-25-12-14-6-8-17(21(27)10-14)15-4-2-1-3-5-15/h1-11,13,27H,12H2,(H2,26,28,29)/b25-13+
InChIKeyQMYLLJCZMCNDNK-DHRITJCHSA-N
XLogP4.83
TPSA85.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one (CID 135875618) is 3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccc(-c3ccccc3)c(O)c2)c2cc(I)ccc12.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
The InChIKey is QMYLLJCZMCNDNK-DHRITJCHSA-N. The full InChI is InChI=1S/C23H17IN2O3/c24-16-7-9-18-19(11-16)20(23(29)26-22(18)28)13-25-12-14-6-8-17(21(27)10-14)15-4-2-1-3-5-15/h1-11,13,27H,12H2,(H2,26,28,29)/b25-13+.
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one has a molecular weight of 496.30 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-hydroxy-4-phenylphenyl)methyliminomethyl]-6-iodo-2H-isoquinolin-1-one is sourced from PubChem (CID 135875618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).