1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate

C34H42F3NO8 — CID 91283408

IUPAC1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate
SMILESCCCCOC(=O)C(CC(CC)C(=O)OCC(F)(F)F)CC(c1ccc(O)cc1)c1c(C)c(O)n(CCc2ccc(O)cc2)c1O
InChIInChI=1S/C34H42F3NO8/c1-4-6-17-45-33(44)25(18-23(5-2)32(43)46-20-34(35,36)37)19-28(24-9-13-27(40)14-10-24)29-21(3)30(41)38(31(29)42)16-15-22-7-11-26(39)12-8-22/h7-14,23,25,28,39-42H,4-6,15-20H2,1-3H3
InChIKeyBCQWSLJLVZMVKV-UHFFFAOYSA-N
MW649.70 g/mol
LogP6.86
Rot. Bonds16

About 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate

1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate (PubChem CID 91283408) has the molecular formula C34H42F3NO8 and a molecular weight of 649.70 g/mol. Its IUPAC name is 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate
PubChem CID91283408
Molecular FormulaC34H42F3NO8
Molecular Weight649.70 g/mol
Exact Mass649.29
IUPAC Name1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate
SMILESCCCCOC(=O)C(CC(CC)C(=O)OCC(F)(F)F)CC(c1ccc(O)cc1)c1c(C)c(O)n(CCc2ccc(O)cc2)c1O
InChIInChI=1S/C34H42F3NO8/c1-4-6-17-45-33(44)25(18-23(5-2)32(43)46-20-34(35,36)37)19-28(24-9-13-27(40)14-10-24)29-21(3)30(41)38(31(29)42)16-15-22-7-11-26(39)12-8-22/h7-14,23,25,28,39-42H,4-6,15-20H2,1-3H3
InChIKeyBCQWSLJLVZMVKV-UHFFFAOYSA-N
XLogP6.86
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate with MolForge

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Related Compounds

1-O-butyl 5-O-(2,2,2-trifluoroethyl) 4-ethyl-2-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]-2-[1-[2-[4-[3-(4-hexylphenyl)prop-2-enoyloxy]phenyl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]ethyl]pentanedioate
CID 90862446
4-Butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 91357185
Ethyl 3-[1-(4-hydroxybenzyl)-4-phenyl-3-pyrrolyl]propionate
CID 23024736
4-Butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90731528
Ethyl 4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 91036766
ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 91315001
Ethyl 2-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate
CID 141039503

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate?
The IUPAC name of 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate (CID 91283408) is 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate is CCCCOC(=O)C(CC(CC)C(=O)OCC(F)(F)F)CC(c1ccc(O)cc1)c1c(C)c(O)n(CCc2ccc(O)cc2)c1O.
What is the InChIKey of 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate?
The InChIKey is BCQWSLJLVZMVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3NO8/c1-4-6-17-45-33(44)25(18-23(5-2)32(43)46-20-34(35,36)37)19-28(24-9-13-27(40)14-10-24)29-21(3)30(41)38(31(29)42)16-15-22-7-11-26(39)12-8-22/h7-14,23,25,28,39-42H,4-6,15-20H2,1-3H3.
What are the key properties of 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate?
1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate has a molecular weight of 649.70 g/mol, XLogP of 6.86, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(2,2,2-trifluoroethyl) 2-[2-[2,5-dihydroxy-1-[2-(4-hydroxyphenyl)ethyl]-4-methylpyrrol-3-yl]-2-(4-hydroxyphenyl)ethyl]-4-ethylpentanedioate is sourced from PubChem (CID 91283408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).