ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate

C16H18O5 — CID 5417098

IUPACethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O
InChIInChI=1S/C16H18O5/c1-4-20-14(18)8-6-12-9(2)11-5-7-13(17)10(3)15(11)21-16(12)19/h5,7,17H,4,6,8H2,1-3H3
InChIKeyOQZCNKKWUHVSSP-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate

ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate (PubChem CID 5417098) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
PubChem CID5417098
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Nameethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O
InChIInChI=1S/C16H18O5/c1-4-20-14(18)8-6-12-9(2)11-5-7-13(17)10(3)15(11)21-16(12)19/h5,7,17H,4,6,8H2,1-3H3
InChIKeyOQZCNKKWUHVSSP-UHFFFAOYSA-N
XLogP2.61
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 6295260
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
CID 41091411
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
CID 2945691
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080
N-(4-fluorophenyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide
CID 6225547
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 6225415
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate?
The IUPAC name of ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate (CID 5417098) is ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate?
The canonical SMILES for ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate is CCOC(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O.
What is the InChIKey of ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate?
The InChIKey is OQZCNKKWUHVSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-20-14(18)8-6-12-9(2)11-5-7-13(17)10(3)15(11)21-16(12)19/h5,7,17H,4,6,8H2,1-3H3.
What are the key properties of ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate?
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate has a molecular weight of 290.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 5417098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).