3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H29NO6 — CID 78222535

IUPAC3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(OC2=COC3CC(OCC(=O)N4CCCCC4)CCC3C2=O)cc1
InChIInChI=1S/C23H29NO6/c1-27-16-5-7-17(8-6-16)30-21-14-29-20-13-18(9-10-19(20)23(21)26)28-15-22(25)24-11-3-2-4-12-24/h5-8,14,18-20H,2-4,9-13,15H2,1H3
InChIKeyKJOHUIUZFJXKNG-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.08
Rot. Bonds6

About 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78222535) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78222535
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(OC2=COC3CC(OCC(=O)N4CCCCC4)CCC3C2=O)cc1
InChIInChI=1S/C23H29NO6/c1-27-16-5-7-17(8-6-16)30-21-14-29-20-13-18(9-10-19(20)23(21)26)28-15-22(25)24-11-3-2-4-12-24/h5-8,14,18-20H,2-4,9-13,15H2,1H3
InChIKeyKJOHUIUZFJXKNG-UHFFFAOYSA-N
XLogP3.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-(4-methoxyphenoxy)-7-(2-methylprop-2-enoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78209350
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide
CID 78295664
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
CID 78204442
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,5-dimethoxybenzoate
CID 78293264
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dichlorobenzoate
CID 78237885
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
CID 78236582
[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
[3-(3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3,4-dimethoxybenzoate
CID 78221899
(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate
CID 78222250
7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78221975

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78222535) is 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccc(OC2=COC3CC(OCC(=O)N4CCCCC4)CCC3C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is KJOHUIUZFJXKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-27-16-5-7-17(8-6-16)30-21-14-29-20-13-18(9-10-19(20)23(21)26)28-15-22(25)24-11-3-2-4-12-24/h5-8,14,18-20H,2-4,9-13,15H2,1H3.
What are the key properties of 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 415.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)-7-(2-oxo-2-piperidin-1-ylethoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78222535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).