[1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate

C26H33NO5 — CID 162831949

IUPAC[1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate
SMILESCCC1C=CC(c2cc[nH]c2)C(C(CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1
InChIInChI=1S/C26H33NO5/c1-4-18-6-9-22(20-11-12-27-16-20)23(13-18)25(32-17(2)28)15-21(29)8-5-19-7-10-24(30)26(14-19)31-3/h6-7,9-12,14,16,18,22-23,25,27,30H,4-5,8,13,15H2,1-3H3
InChIKeyLGXLXUYPOPORDV-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.94
Rot. Bonds10

About [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate

[1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate (PubChem CID 162831949) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate.

Molecular Properties

Compound Name[1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate
PubChem CID162831949
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name[1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate
SMILESCCC1C=CC(c2cc[nH]c2)C(C(CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1
InChIInChI=1S/C26H33NO5/c1-4-18-6-9-22(20-11-12-27-16-20)23(13-18)25(32-17(2)28)15-21(29)8-5-19-7-10-24(30)26(14-19)31-3/h6-7,9-12,14,16,18,22-23,25,27,30H,4-5,8,13,15H2,1-3H3
InChIKeyLGXLXUYPOPORDV-UHFFFAOYSA-N
XLogP4.94
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-hydroxy-3-methoxyphenyl)-1-[5-methyl-9-(1H-pyrrol-3-yl)spiro[5.5]undeca-1,3-dien-10-yl]-3-oxopentyl] acetate
CID 163099375
6-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162792137
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
(4S)-8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid
CID 162849811
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate
CID 163127030
CID 175936648
CID 175936648
1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
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Frequently Asked Questions

What is the IUPAC name of [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate?
The IUPAC name of [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate (CID 162831949) is [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate.
What is the SMILES notation for [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate?
The canonical SMILES for [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate is CCC1C=CC(c2cc[nH]c2)C(C(CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1.
What is the InChIKey of [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate?
The InChIKey is LGXLXUYPOPORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-4-18-6-9-22(20-11-12-27-16-20)23(13-18)25(32-17(2)28)15-21(29)8-5-19-7-10-24(30)26(14-19)31-3/h6-7,9-12,14,16,18,22-23,25,27,30H,4-5,8,13,15H2,1-3H3.
What are the key properties of [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate?
[1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate has a molecular weight of 439.55 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-ethyl-2-(1H-pyrrol-3-yl)cyclohex-3-en-1-yl]-5-(4-hydroxy-3-methoxyphenyl)-3-oxopentyl] acetate is sourced from PubChem (CID 162831949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).