propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate

C23H30O6 — CID 78222364

IUPACpropan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCCc1ccc(OC2=COC3CC(OC(C)C(=O)OC(C)C)CCC3C2=O)cc1
InChIInChI=1S/C23H30O6/c1-5-16-6-8-17(9-7-16)29-21-13-26-20-12-18(10-11-19(20)22(21)24)28-15(4)23(25)27-14(2)3/h6-9,13-15,18-20H,5,10-12H2,1-4H3
InChIKeyNGSKQQAQBZSMEO-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.96
Rot. Bonds7

About propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate

propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (PubChem CID 78222364) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
PubChem CID78222364
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namepropan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
SMILESCCc1ccc(OC2=COC3CC(OC(C)C(=O)OC(C)C)CCC3C2=O)cc1
InChIInChI=1S/C23H30O6/c1-5-16-6-8-17(9-7-16)29-21-13-26-20-12-18(10-11-19(20)22(21)24)28-15(4)23(25)27-14(2)3/h6-9,13-15,18-20H,5,10-12H2,1-4H3
InChIKeyNGSKQQAQBZSMEO-UHFFFAOYSA-N
XLogP3.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate with MolForge

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Related Compounds

[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
CID 78204442
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate
CID 78237885
3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78222535
[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
CID 78256660
7-butoxy-3-(4-chloro-3,5-dimethylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237827
7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78221975
2-cyclobutyloxy-1-(4-ethylphenyl)propan-1-one
CID 62142171
propan-2-yl 4-ethylbenzoate
CID 583760
N-cyclopropyl-2-(4-ethylphenoxy)propanamide
CID 60625156
propan-2-yl (2S)-2-[(4-methoxyphenyl)methoxy]propanoate
CID 141491206
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
2-(4-ethylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 19165748

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The IUPAC name of propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate (CID 78222364) is propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate.
What is the SMILES notation for propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The canonical SMILES for propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is CCc1ccc(OC2=COC3CC(OC(C)C(=O)OC(C)C)CCC3C2=O)cc1.
What is the InChIKey of propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
The InChIKey is NGSKQQAQBZSMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-5-16-6-8-17(9-7-16)29-21-13-26-20-12-18(10-11-19(20)22(21)24)28-15(4)23(25)27-14(2)3/h6-9,13-15,18-20H,5,10-12H2,1-4H3.
What are the key properties of propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate?
propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate has a molecular weight of 402.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate is sourced from PubChem (CID 78222364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).