7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one

C17H13I2NO3 — CID 71589289

IUPAC7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(NCc3cc(I)cc(I)c3O)ccc12
InChIInChI=1S/C17H13I2NO3/c1-9-4-16(21)23-15-7-12(2-3-13(9)15)20-8-10-5-11(18)6-14(19)17(10)22/h2-7,20,22H,8H2,1H3
InChIKeyXRPSNNUJFUPLBC-UHFFFAOYSA-N
MW533.10 g/mol
LogP4.63
Rot. Bonds3

About 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one

7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one (PubChem CID 71589289) has the molecular formula C17H13I2NO3 and a molecular weight of 533.10 g/mol. Its IUPAC name is 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one
PubChem CID71589289
Molecular FormulaC17H13I2NO3
Molecular Weight533.10 g/mol
Exact Mass532.90
IUPAC Name7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(NCc3cc(I)cc(I)c3O)ccc12
InChIInChI=1S/C17H13I2NO3/c1-9-4-16(21)23-15-7-12(2-3-13(9)15)20-8-10-5-11(18)6-14(19)17(10)22/h2-7,20,22H,8H2,1H3
InChIKeyXRPSNNUJFUPLBC-UHFFFAOYSA-N
XLogP4.63
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.10
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]benzonitrile
CID 42919621
4-methyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]chromen-2-one
CID 43074577
4-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-3-nitrobenzamide
CID 42949730
7-(4-fluorobutylamino)-4-methylchromen-2-one
CID 166193275
4-methyl-7-(pentylamino)chromen-2-one
CID 88996425
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
7-anilino-4-methylchromen-2-one
CID 804341
2-(6-methyl-1-benzofuran-3-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 17456098
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
4-hydroxy-7-(methylamino)chromen-2-one
CID 54690209
7-(dimethylsulfamoylamino)-4-methyl-2-oxochromene
CID 110734309

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one?
The IUPAC name of 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one (CID 71589289) is 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one?
The canonical SMILES for 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(NCc3cc(I)cc(I)c3O)ccc12.
What is the InChIKey of 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one?
The InChIKey is XRPSNNUJFUPLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13I2NO3/c1-9-4-16(21)23-15-7-12(2-3-13(9)15)20-8-10-5-11(18)6-14(19)17(10)22/h2-7,20,22H,8H2,1H3.
What are the key properties of 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one?
7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one has a molecular weight of 533.10 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxy-3,5-diiodophenyl)methylamino]-4-methylchromen-2-one is sourced from PubChem (CID 71589289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).