butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate

C21H27NO6 — CID 91127813

IUPACbutyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
SMILESCCCCOC(=O)C(CC)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O
InChIInChI=1S/C21H27NO6/c1-5-7-12-27-21(26)17(6-2)18-13(3)19(24)22(20(18)25)15-8-10-16(11-9-15)28-14(4)23/h8-11,17,24-25H,5-7,12H2,1-4H3
InChIKeyLYDXLXOMGGKMSS-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.96
Rot. Bonds8

About butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate

butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate (PubChem CID 91127813) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate.

Molecular Properties

Compound Namebutyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
PubChem CID91127813
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namebutyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
SMILESCCCCOC(=O)C(CC)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O
InChIInChI=1S/C21H27NO6/c1-5-7-12-27-21(26)17(6-2)18-13(3)19(24)22(20(18)25)15-8-10-16(11-9-15)28-14(4)23/h8-11,17,24-25H,5-7,12H2,1-4H3
InChIKeyLYDXLXOMGGKMSS-UHFFFAOYSA-N
XLogP3.96
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate?
The IUPAC name of butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate (CID 91127813) is butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate.
What is the SMILES notation for butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate?
The canonical SMILES for butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate is CCCCOC(=O)C(CC)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O.
What is the InChIKey of butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate?
The InChIKey is LYDXLXOMGGKMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-7-12-27-21(26)17(6-2)18-13(3)19(24)22(20(18)25)15-8-10-16(11-9-15)28-14(4)23/h8-11,17,24-25H,5-7,12H2,1-4H3.
What are the key properties of butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate?
butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate has a molecular weight of 389.45 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate is sourced from PubChem (CID 91127813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).