ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate

C18H20O6 — CID 4203795

IUPACethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C(=O)CC
InChIInChI=1S/C18H20O6/c1-5-13(19)16-14(23-11(4)18(21)22-6-2)8-7-12-10(3)9-15(20)24-17(12)16/h7-9,11H,5-6H2,1-4H3
InChIKeyLFAJAEARMNQQDD-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate

ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate (PubChem CID 4203795) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
PubChem CID4203795
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Nameethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C(=O)CC
InChIInChI=1S/C18H20O6/c1-5-13(19)16-14(23-11(4)18(21)22-6-2)8-7-12-10(3)9-15(20)24-17(12)16/h7-9,11H,5-6H2,1-4H3
InChIKeyLFAJAEARMNQQDD-UHFFFAOYSA-N
XLogP3.02
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one
CID 904800
ethyl 2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 2885137
ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1369278
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
CID 1332926
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate
CID 113387042
(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-propylbenzoate
CID 155559591
3-[[(2S)-2-(4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]propyl-dimethylazanium
CID 7599873
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate?
The IUPAC name of ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate (CID 4203795) is ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate.
What is the SMILES notation for ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate?
The canonical SMILES for ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate is CCOC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C(=O)CC.
What is the InChIKey of ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate?
The InChIKey is LFAJAEARMNQQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-5-13(19)16-14(23-11(4)18(21)22-6-2)8-7-12-10(3)9-15(20)24-17(12)16/h7-9,11H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate?
ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate has a molecular weight of 332.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate is sourced from PubChem (CID 4203795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).