7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one

C32H51NO3 — CID 123302340

IUPAC7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one
SMILESCCCCCC(CCC)Cc1cc(O)n(-c2ccc(C(C)(C)CC(C)(C)C(=O)C(C)CC)cc2)c1O
InChIInChI=1S/C32H51NO3/c1-9-12-13-15-24(14-10-2)20-25-21-28(34)33(30(25)36)27-18-16-26(17-19-27)31(5,6)22-32(7,8)29(35)23(4)11-3/h16-19,21,23-24,34,36H,9-15,20,22H2,1-8H3
InChIKeyOTQGLQKRJSABEU-UHFFFAOYSA-N
MW497.76 g/mol
LogP8.74
Rot. Bonds15

About 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one

7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one (PubChem CID 123302340) has the molecular formula C32H51NO3 and a molecular weight of 497.76 g/mol. Its IUPAC name is 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one.

Molecular Properties

Compound Name7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one
PubChem CID123302340
Molecular FormulaC32H51NO3
Molecular Weight497.76 g/mol
Exact Mass497.39
IUPAC Name7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one
SMILESCCCCCC(CCC)Cc1cc(O)n(-c2ccc(C(C)(C)CC(C)(C)C(=O)C(C)CC)cc2)c1O
InChIInChI=1S/C32H51NO3/c1-9-12-13-15-24(14-10-2)20-25-21-28(34)33(30(25)36)27-18-16-26(17-19-27)31(5,6)22-32(7,8)29(35)23(4)11-3/h16-19,21,23-24,34,36H,9-15,20,22H2,1-8H3
InChIKeyOTQGLQKRJSABEU-UHFFFAOYSA-N
XLogP8.74
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Tert-butylphenyl)pyrrole-2,5-diol
CID 90922955
3-(Fluoromethyl)-1-(4-propylphenyl)pyrrole-2,5-diol
CID 54212073
N-phenyl-3-(2-cyclohexanonylphenylmethyl)-2-hydroxy-5-(4-methylphenyl)pyrrole
CID 129794961
1-(2,5-Dihydroxypyrrol-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 53721011
3-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)benzamide
CID 53762437
16-(3-Benzyl-2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53808380
1-(4-Ethylphenyl)-3-octadecylpyrrole-2,5-diol
CID 53947660
6-[(2,5-Dihydroxypyrrol-1-yl)methyl]-7-methyl-6-phenyloctanoic acid
CID 53974028
5-Methyl-2-(4-methylphenyl)-4,7-dihydroisoindole-1,3-diol
CID 53984650
5-Methyl-2-(4-propylphenyl)-4,7-dihydroisoindole-1,3-diol
CID 54006170
3-(4-Aminophenyl)-1-pentylpyrrole-2,5-diol
CID 54082930
3-Dodecyl-1-phenylpyrrole-2,5-diol
CID 54114174

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one?
The IUPAC name of 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one (CID 123302340) is 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one.
What is the SMILES notation for 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one?
The canonical SMILES for 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one is CCCCCC(CCC)Cc1cc(O)n(-c2ccc(C(C)(C)CC(C)(C)C(=O)C(C)CC)cc2)c1O.
What is the InChIKey of 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one?
The InChIKey is OTQGLQKRJSABEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO3/c1-9-12-13-15-24(14-10-2)20-25-21-28(34)33(30(25)36)27-18-16-26(17-19-27)31(5,6)22-32(7,8)29(35)23(4)11-3/h16-19,21,23-24,34,36H,9-15,20,22H2,1-8H3.
What are the key properties of 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one?
7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one has a molecular weight of 497.76 g/mol, XLogP of 8.74, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-3,5,5,7-tetramethyloctan-4-one is sourced from PubChem (CID 123302340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).