3,8-diiodo-7-methoxy-4-methylchromen-2-one

C11H8I2O3 — CID 121218873

IUPAC3,8-diiodo-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(I)c(=O)oc2c1I
InChIInChI=1S/C11H8I2O3/c1-5-6-3-4-7(15-2)9(13)10(6)16-11(14)8(5)12/h3-4H,1-2H3
InChIKeyFXSOYJKTYRJVCU-UHFFFAOYSA-N
MW441.99 g/mol
LogP3.32
Rot. Bonds1

About 3,8-diiodo-7-methoxy-4-methylchromen-2-one

3,8-diiodo-7-methoxy-4-methylchromen-2-one (PubChem CID 121218873) has the molecular formula C11H8I2O3 and a molecular weight of 441.99 g/mol. Its IUPAC name is 3,8-diiodo-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3,8-diiodo-7-methoxy-4-methylchromen-2-one
PubChem CID121218873
Molecular FormulaC11H8I2O3
Molecular Weight441.99 g/mol
Exact Mass441.86
IUPAC Name3,8-diiodo-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(I)c(=O)oc2c1I
InChIInChI=1S/C11H8I2O3/c1-5-6-3-4-7(15-2)9(13)10(6)16-11(14)8(5)12/h3-4H,1-2H3
InChIKeyFXSOYJKTYRJVCU-UHFFFAOYSA-N
XLogP3.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-methylbenzo[c]chromen-6-one
CID 681437
2,3-diiodo-1,4-dimethoxybenzene
CID 11653980
7-[(2-methoxyphenyl)methoxy]-3,4,8-trimethylchromen-2-one
CID 800958
3-fluoro-8-methoxy-4-methylchromen-2-one
CID 164597480
7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one
CID 23730620
N-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-4-methylbenzenesulfonamide
CID 102381034
1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
8-(aminomethyl)-7-methoxy-2,3-dimethylchromen-4-one
CID 3050900
4-hydroxy-7-methoxy-8-methylchromen-2-one
CID 54728807
2,3-diiodo-1-methoxy-4-methylbenzene
CID 130056548
1-chloro-3-iodo-4-methoxy-2-methylbenzene
CID 91025767
(2-acetyloxy-3-iodo-4-methoxyphenyl) acetate
CID 66651996

Frequently Asked Questions

What is the IUPAC name of 3,8-diiodo-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3,8-diiodo-7-methoxy-4-methylchromen-2-one (CID 121218873) is 3,8-diiodo-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3,8-diiodo-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3,8-diiodo-7-methoxy-4-methylchromen-2-one is COc1ccc2c(C)c(I)c(=O)oc2c1I.
What is the InChIKey of 3,8-diiodo-7-methoxy-4-methylchromen-2-one?
The InChIKey is FXSOYJKTYRJVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8I2O3/c1-5-6-3-4-7(15-2)9(13)10(6)16-11(14)8(5)12/h3-4H,1-2H3.
What are the key properties of 3,8-diiodo-7-methoxy-4-methylchromen-2-one?
3,8-diiodo-7-methoxy-4-methylchromen-2-one has a molecular weight of 441.99 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diiodo-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 121218873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).