4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one

C16H11IO5 — CID 54678677

IUPAC4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one
SMILESCOc1ccc2c(O)c(Oc3ccc(I)cc3)c(=O)oc2c1
InChIInChI=1S/C16H11IO5/c1-20-11-6-7-12-13(8-11)22-16(19)15(14(12)18)21-10-4-2-9(17)3-5-10/h2-8,18H,1H3
InChIKeyCJVWOJZSTHPYME-UHFFFAOYSA-N
MW410.16 g/mol
LogP3.90
Rot. Bonds3

About 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one

4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one (PubChem CID 54678677) has the molecular formula C16H11IO5 and a molecular weight of 410.16 g/mol. Its IUPAC name is 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one
PubChem CID54678677
Molecular FormulaC16H11IO5
Molecular Weight410.16 g/mol
Exact Mass409.97
IUPAC Name4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one
SMILESCOc1ccc2c(O)c(Oc3ccc(I)cc3)c(=O)oc2c1
InChIInChI=1S/C16H11IO5/c1-20-11-6-7-12-13(8-11)22-16(19)15(14(12)18)21-10-4-2-9(17)3-5-10/h2-8,18H,1H3
InChIKeyCJVWOJZSTHPYME-UHFFFAOYSA-N
XLogP3.90
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.16
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
3-hydroxy-6-methoxy-1-benzofuran-2-carbaldehyde
CID 135980369
3-hydroxy-6-methoxy-1-benzofuran-2-carboxylic acid
CID 54725263
3-(dihydroxyamino)-7-methoxy-2-oxochromen-4-olate
CID 163151689
7-hydroxy-3-(4-iodophenoxy)-2-methylchromen-4-one
CID 5453334
4-hydroxy-7-methoxy-3-(4-methylphenyl)sulfonylchromen-2-one
CID 54695448
europium;4-hydroxy-7-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066413
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
7,17-dimethoxy-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-2,12-diol
CID 101286257
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-7-methoxychromen-2-one
CID 54678958
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
CID 22402268
7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one
CID 118617499

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one?
The IUPAC name of 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one (CID 54678677) is 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one?
The canonical SMILES for 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one is COc1ccc2c(O)c(Oc3ccc(I)cc3)c(=O)oc2c1.
What is the InChIKey of 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one?
The InChIKey is CJVWOJZSTHPYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IO5/c1-20-11-6-7-12-13(8-11)22-16(19)15(14(12)18)21-10-4-2-9(17)3-5-10/h2-8,18H,1H3.
What are the key properties of 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one?
4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one has a molecular weight of 410.16 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one is sourced from PubChem (CID 54678677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).