ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate

C22H16O8 — CID 54685524

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IUPACethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate
SMILESCCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
InChIKeyJCLHQFUTFHUXNN-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.01
Rot. Bonds4

About ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate

ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate (PubChem CID 54685524) has the molecular formula C22H16O8 and a molecular weight of 408.36 g/mol. Its IUPAC name is ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate
PubChem CID54685524
Molecular FormulaC22H16O8
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Nameethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate
SMILESCCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
InChIKeyJCLHQFUTFHUXNN-UHFFFAOYSA-N
XLogP3.01
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 54677783
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CID 54686112
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R,S-Warfarin alcohol
CID 54736486
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CID 54692153
Ferulenol
CID 54679300
4'-Hydroxywarfarin
CID 54682146

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate?
The IUPAC name of ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate (CID 54685524) is ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate.
What is the SMILES notation for ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate?
The canonical SMILES for ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate is CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate?
The InChIKey is JCLHQFUTFHUXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3.
What are the key properties of ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate?
ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate has a molecular weight of 408.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 54685524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).