[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate

C24H33NO5 — CID 163127030

IUPAC[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate
SMILESCCCCC(CC1=CCN=C1)C(CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O
InChIInChI=1S/C24H33NO5/c1-4-5-6-20(13-19-11-12-25-16-19)23(30-17(2)26)15-21(27)9-7-18-8-10-22(28)24(14-18)29-3/h8,10-11,14,16,20,23,28H,4-7,9,12-13,15H2,1-3H3
InChIKeyDRXKBLFMRWTLGS-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.43
Rot. Bonds13

About [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate

[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate (PubChem CID 163127030) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate.

Molecular Properties

Compound Name[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate
PubChem CID163127030
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate
SMILESCCCCC(CC1=CCN=C1)C(CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O
InChIInChI=1S/C24H33NO5/c1-4-5-6-20(13-19-11-12-25-16-19)23(30-17(2)26)15-21(27)9-7-18-8-10-22(28)24(14-18)29-3/h8,10-11,14,16,20,23,28H,4-7,9,12-13,15H2,1-3H3
InChIKeyDRXKBLFMRWTLGS-UHFFFAOYSA-N
XLogP4.43
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate?
The IUPAC name of [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate (CID 163127030) is [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate.
What is the SMILES notation for [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate?
The canonical SMILES for [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate is CCCCC(CC1=CCN=C1)C(CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O.
What is the InChIKey of [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate?
The InChIKey is DRXKBLFMRWTLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5/c1-4-5-6-20(13-19-11-12-25-16-19)23(30-17(2)26)15-21(27)9-7-18-8-10-22(28)24(14-18)29-3/h8,10-11,14,16,20,23,28H,4-7,9,12-13,15H2,1-3H3.
What are the key properties of [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate?
[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate has a molecular weight of 415.53 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate is sourced from PubChem (CID 163127030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).