ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate

C12H11IO4 — CID 102340871

IUPACethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1=C(O)COc2c(I)cccc21
InChIInChI=1S/C12H11IO4/c1-2-16-12(15)10-7-4-3-5-8(13)11(7)17-6-9(10)14/h3-5,14H,2,6H2,1H3
InChIKeyATIGRBWSWZHOBS-UHFFFAOYSA-N
MW346.12 g/mol
LogP2.52
Rot. Bonds2

About ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate

ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate (PubChem CID 102340871) has the molecular formula C12H11IO4 and a molecular weight of 346.12 g/mol. Its IUPAC name is ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate
PubChem CID102340871
Molecular FormulaC12H11IO4
Molecular Weight346.12 g/mol
Exact Mass345.97
IUPAC Nameethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate
SMILESCCOC(=O)C1=C(O)COc2c(I)cccc21
InChIInChI=1S/C12H11IO4/c1-2-16-12(15)10-7-4-3-5-8(13)11(7)17-6-9(10)14/h3-5,14H,2,6H2,1H3
InChIKeyATIGRBWSWZHOBS-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate
CID 59985885
ethyl 6-fluoro-3-hydroxy-2H-chromene-4-carboxylate
CID 121015268
ethyl 6-tert-butyl-3-hydroxy-2H-chromene-4-carboxylate
CID 102340868
ethyl 2-hydroxy-4-methyl-3,4-dihydronaphthalene-1-carboxylate
CID 142632126
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
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ethyl 2-iodo-6-propanoylbenzoate
CID 134641127
CID 70387410
CID 70387410
ethyl 4-iodo-1,2-benzoxazole-3-carboxylate
CID 123135308
ethyl 2-hydroxy-6-methoxy-3H-indene-1-carboxylate
CID 66741711
ethyl fluoranthene-2-carboxylate
CID 158100580
ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
ethyl 2-cyclopropyl-4-methyl-2-oxo-2λ6-thia-3-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene-5-carboxylate
CID 122215266

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate (CID 102340871) is ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate is CCOC(=O)C1=C(O)COc2c(I)cccc21.
What is the InChIKey of ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate?
The InChIKey is ATIGRBWSWZHOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IO4/c1-2-16-12(15)10-7-4-3-5-8(13)11(7)17-6-9(10)14/h3-5,14H,2,6H2,1H3.
What are the key properties of ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate?
ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate has a molecular weight of 346.12 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-8-iodo-2H-chromene-4-carboxylate is sourced from PubChem (CID 102340871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).