ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate

C22H26O6 — CID 2945691

IUPACethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OC3CCCCC3=O)c(C)c2oc1=O
InChIInChI=1S/C22H26O6/c1-4-26-20(24)12-10-16-13(2)15-9-11-18(14(3)21(15)28-22(16)25)27-19-8-6-5-7-17(19)23/h9,11,19H,4-8,10,12H2,1-3H3
InChIKeyCPTLPVIBFBVMNO-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.80
Rot. Bonds6

About ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate

ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate (PubChem CID 2945691) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
PubChem CID2945691
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Nameethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OC3CCCCC3=O)c(C)c2oc1=O
InChIInChI=1S/C22H26O6/c1-4-26-20(24)12-10-16-13(2)15-9-11-18(14(3)21(15)28-22(16)25)27-19-8-6-5-7-17(19)23/h9,11,19H,4-8,10,12H2,1-3H3
InChIKeyCPTLPVIBFBVMNO-UHFFFAOYSA-N
XLogP3.80
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 5417098
6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2888594
4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 770819
ethyl 3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]propanoate
CID 1298171
ethyl 3-[7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 1296102
4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 907360
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
CID 41091411
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080
4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 2034735
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate (CID 2945691) is ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate is CCOC(=O)CCc1c(C)c2ccc(OC3CCCCC3=O)c(C)c2oc1=O.
What is the InChIKey of ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate?
The InChIKey is CPTLPVIBFBVMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-4-26-20(24)12-10-16-13(2)15-9-11-18(14(3)21(15)28-22(16)25)27-19-8-6-5-7-17(19)23/h9,11,19H,4-8,10,12H2,1-3H3.
What are the key properties of ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate?
ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate has a molecular weight of 386.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate is sourced from PubChem (CID 2945691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).