ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate

C15H16O7 — CID 174466554

IUPACethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(OCCCO)ccc2oc1=O
InChIInChI=1S/C15H16O7/c1-2-20-14(18)12-13(17)10-8-9(21-7-3-6-16)4-5-11(10)22-15(12)19/h4-5,8,16-17H,2-3,6-7H2,1H3
InChIKeyLMJXXBJDOJAPCT-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.44
Rot. Bonds6

About ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate

ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate (PubChem CID 174466554) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
PubChem CID174466554
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Nameethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(O)c2cc(OCCCO)ccc2oc1=O
InChIInChI=1S/C15H16O7/c1-2-20-14(18)12-13(17)10-8-9(21-7-3-6-16)4-5-11(10)22-15(12)19/h4-5,8,16-17H,2-3,6-7H2,1H3
InChIKeyLMJXXBJDOJAPCT-UHFFFAOYSA-N
XLogP1.44
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate (CID 174466554) is ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate is CCOC(=O)c1c(O)c2cc(OCCCO)ccc2oc1=O.
What is the InChIKey of ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate?
The InChIKey is LMJXXBJDOJAPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-2-20-14(18)12-13(17)10-8-9(21-7-3-6-16)4-5-11(10)22-15(12)19/h4-5,8,16-17H,2-3,6-7H2,1H3.
What are the key properties of ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate?
ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 174466554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).