ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate

C21H26O5 — CID 1298171

IUPACethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCC=C(C)C)c(C)c2oc1=O
InChIInChI=1S/C21H26O5/c1-6-24-19(22)10-8-17-14(4)16-7-9-18(25-12-11-13(2)3)15(5)20(16)26-21(17)23/h7,9,11H,6,8,10,12H2,1-5H3
InChIKeyMIFMPNJMYMJBKZ-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.25
Rot. Bonds7

About ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate

ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate (PubChem CID 1298171) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
PubChem CID1298171
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Nameethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCC=C(C)C)c(C)c2oc1=O
InChIInChI=1S/C21H26O5/c1-6-24-19(22)10-8-17-14(4)16-7-9-18(25-12-11-13(2)3)15(5)20(16)26-21(17)23/h7,9,11H,6,8,10,12H2,1-5H3
InChIKeyMIFMPNJMYMJBKZ-UHFFFAOYSA-N
XLogP4.25
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 7083781
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
CID 2945691
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N,N-dimethylacetamide
CID 889425
methyl 2-[4,8-dimethyl-2-oxo-7-(3-phenylprop-2-enoxy)chromen-3-yl]acetate
CID 2948493
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate (CID 1298171) is ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate is CCOC(=O)CCc1c(C)c2ccc(OCC=C(C)C)c(C)c2oc1=O.
What is the InChIKey of ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate?
The InChIKey is MIFMPNJMYMJBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-6-24-19(22)10-8-17-14(4)16-7-9-18(25-12-11-13(2)3)15(5)20(16)26-21(17)23/h7,9,11H,6,8,10,12H2,1-5H3.
What are the key properties of ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate?
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate has a molecular weight of 358.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate is sourced from PubChem (CID 1298171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).