ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate

C15H18O5 — CID 23126612

IUPACethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate
SMILESCCOC(=O)C1OC(=O)c2ccccc2C1(O)C(C)C
InChIInChI=1S/C15H18O5/c1-4-19-14(17)12-15(18,9(2)3)11-8-6-5-7-10(11)13(16)20-12/h5-9,12,18H,4H2,1-3H3
InChIKeyMOFBYAMMQIPIBX-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.63
Rot. Bonds3

About ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate

ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate (PubChem CID 23126612) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate
PubChem CID23126612
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate
SMILESCCOC(=O)C1OC(=O)c2ccccc2C1(O)C(C)C
InChIInChI=1S/C15H18O5/c1-4-19-14(17)12-15(18,9(2)3)11-8-6-5-7-10(11)13(16)20-12/h5-9,12,18H,4H2,1-3H3
InChIKeyMOFBYAMMQIPIBX-UHFFFAOYSA-N
XLogP1.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate (CID 23126612) is ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate is CCOC(=O)C1OC(=O)c2ccccc2C1(O)C(C)C.
What is the InChIKey of ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate?
The InChIKey is MOFBYAMMQIPIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-19-14(17)12-15(18,9(2)3)11-8-6-5-7-10(11)13(16)20-12/h5-9,12,18H,4H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate?
ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-oxo-4-propan-2-yl-3H-isochromene-3-carboxylate is sourced from PubChem (CID 23126612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).