1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one

C26H38N2O3 — CID 90780543

IUPAC1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
SMILESCCc1ccc(-n2c(O)c(C(CC(C)(C)C)N3CCCC3=O)c(C(C)(C)C)c2O)cc1
InChIInChI=1S/C26H38N2O3/c1-8-17-11-13-18(14-12-17)28-23(30)21(22(24(28)31)26(5,6)7)19(16-25(2,3)4)27-15-9-10-20(27)29/h11-14,19,30-31H,8-10,15-16H2,1-7H3
InChIKeyRQQJHJSHQYZMHB-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.85
Rot. Bonds5

About 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one

1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one (PubChem CID 90780543) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
PubChem CID90780543
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
SMILESCCc1ccc(-n2c(O)c(C(CC(C)(C)C)N3CCCC3=O)c(C(C)(C)C)c2O)cc1
InChIInChI=1S/C26H38N2O3/c1-8-17-11-13-18(14-12-17)28-23(30)21(22(24(28)31)26(5,6)7)19(16-25(2,3)4)27-15-9-10-20(27)29/h11-14,19,30-31H,8-10,15-16H2,1-7H3
InChIKeyRQQJHJSHQYZMHB-UHFFFAOYSA-N
XLogP5.85
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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6'-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-ynylspiro[cyclopropane-1,3'-indole]-2'-one
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CID 90771110
1-[1-(4-Tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
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1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
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CID 123302340
3-[1-[2,5-Dihydroxy-4-(3-methylpentan-3-yl)-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrol-3-yl]-2-phenylpropan-2-yl]-4-(3-ethyl-2,3-dimethyl-2-phenylpentyl)-1,3-dimethylpyrrolidine-2,5-dione
CID 123549277

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one (CID 90780543) is 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one is CCc1ccc(-n2c(O)c(C(CC(C)(C)C)N3CCCC3=O)c(C(C)(C)C)c2O)cc1.
What is the InChIKey of 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one?
The InChIKey is RQQJHJSHQYZMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-8-17-11-13-18(14-12-17)28-23(30)21(22(24(28)31)26(5,6)7)19(16-25(2,3)4)27-15-9-10-20(27)29/h11-14,19,30-31H,8-10,15-16H2,1-7H3.
What are the key properties of 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one?
1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one has a molecular weight of 426.60 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one is sourced from PubChem (CID 90780543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).