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

C33H53NO3 — CID 123243129

IUPAC2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one
SMILESCCCCCC(CCC)Cc1cc(O)n(-c2ccc(C(C)(C)CC(C)(C)C(=O)CC(C)CC)cc2)c1O
InChIInChI=1S/C33H53NO3/c1-9-12-13-15-25(14-10-2)21-26-22-30(36)34(31(26)37)28-18-16-27(17-19-28)32(5,6)23-33(7,8)29(35)20-24(4)11-3/h16-19,22,24-25,36-37H,9-15,20-21,23H2,1-8H3
InChIKeyBXNFKBQONRZFAY-UHFFFAOYSA-N
MW511.79 g/mol
LogP9.13
Rot. Bonds16

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

2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one (PubChem CID 123243129) has the molecular formula C33H53NO3 and a molecular weight of 511.79 g/mol. Its IUPAC name is 2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one.

Molecular Properties

Compound Name2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one
PubChem CID123243129
Molecular FormulaC33H53NO3
Molecular Weight511.79 g/mol
Exact Mass511.40
IUPAC Name2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one
SMILESCCCCCC(CCC)Cc1cc(O)n(-c2ccc(C(C)(C)CC(C)(C)C(=O)CC(C)CC)cc2)c1O
InChIInChI=1S/C33H53NO3/c1-9-12-13-15-25(14-10-2)21-26-22-30(36)34(31(26)37)28-18-16-27(17-19-28)32(5,6)23-33(7,8)29(35)20-24(4)11-3/h16-19,22,24-25,36-37H,9-15,20-21,23H2,1-8H3
InChIKeyBXNFKBQONRZFAY-UHFFFAOYSA-N
XLogP9.13
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 59.13
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 2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one?
The IUPAC name of 2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one (CID 123243129) is 2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one.
What is the SMILES notation for 2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one?
The canonical SMILES for 2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one is CCCCCC(CCC)Cc1cc(O)n(-c2ccc(C(C)(C)CC(C)(C)C(=O)CC(C)CC)cc2)c1O.
What is the InChIKey of 2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one?
The InChIKey is BXNFKBQONRZFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO3/c1-9-12-13-15-25(14-10-2)21-26-22-30(36)34(31(26)37)28-18-16-27(17-19-28)32(5,6)23-33(7,8)29(35)20-24(4)11-3/h16-19,22,24-25,36-37H,9-15,20-21,23H2,1-8H3.
What are the key properties of 2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one?
2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one has a molecular weight of 511.79 g/mol, XLogP of 9.13, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dihydroxy-3-(2-propylheptyl)pyrrol-1-yl]phenyl]-2,4,4,7-tetramethylnonan-5-one is sourced from PubChem (CID 123243129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).