4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol

C22H24N2O3 — CID 57158062

IUPAC4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol
SMILESCCCc1cc(-c2cc(-c3ccccc3[N+](=O)[O-])c[nH]2)cc(CCC)c1O
InChIInChI=1S/C22H24N2O3/c1-3-7-15-11-17(12-16(8-4-2)22(15)25)20-13-18(14-23-20)19-9-5-6-10-21(19)24(26)27/h5-6,9-14,23,25H,3-4,7-8H2,1-2H3
InChIKeyXZZUGKUWESTHRY-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.87
Rot. Bonds7

About 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol

4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol (PubChem CID 57158062) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol.

Molecular Properties

Compound Name4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol
PubChem CID57158062
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol
SMILESCCCc1cc(-c2cc(-c3ccccc3[N+](=O)[O-])c[nH]2)cc(CCC)c1O
InChIInChI=1S/C22H24N2O3/c1-3-7-15-11-17(12-16(8-4-2)22(15)25)20-13-18(14-23-20)19-9-5-6-10-21(19)24(26)27/h5-6,9-14,23,25H,3-4,7-8H2,1-2H3
InChIKeyXZZUGKUWESTHRY-UHFFFAOYSA-N
XLogP5.87
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol
CID 57211478
2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
CID 56975046
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
2,6-dibutyl-4-nitrophenol
CID 54366619
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
1-(2-nitrophenoxy)-2-propylbenzene
CID 38113680
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
N-[[5-(2-nitrophenyl)-1,2-oxazol-4-yl]methyl]ethanamine
CID 65240155
3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid
CID 24804842
2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
CID 3702104
3-nitro-2-propyl-1H-pyrrole
CID 100914810

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol?
The IUPAC name of 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol (CID 57158062) is 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol.
What is the SMILES notation for 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol?
The canonical SMILES for 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol is CCCc1cc(-c2cc(-c3ccccc3[N+](=O)[O-])c[nH]2)cc(CCC)c1O.
What is the InChIKey of 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol?
The InChIKey is XZZUGKUWESTHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-7-15-11-17(12-16(8-4-2)22(15)25)20-13-18(14-23-20)19-9-5-6-10-21(19)24(26)27/h5-6,9-14,23,25H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol?
4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol has a molecular weight of 364.45 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol is sourced from PubChem (CID 57158062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).