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

C22H24N2O3 — CID 57211478

IUPAC4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol
SMILESCCCc1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)cc(CCC)c1O
InChIInChI=1S/C22H24N2O3/c1-3-5-16-11-18(12-17(6-4-2)22(16)25)21-13-19(14-23-21)15-7-9-20(10-8-15)24(26)27/h7-14,23,25H,3-6H2,1-2H3
InChIKeyYQOHWEUWKFSZHF-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.87
Rot. Bonds7

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

4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol (PubChem CID 57211478) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol
PubChem CID57211478
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol
SMILESCCCc1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)cc(CCC)c1O
InChIInChI=1S/C22H24N2O3/c1-3-5-16-11-18(12-17(6-4-2)22(16)25)21-13-19(14-23-21)15-7-9-20(10-8-15)24(26)27/h7-14,23,25H,3-6H2,1-2H3
InChIKeyYQOHWEUWKFSZHF-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-(2-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol
CID 57158062
2,6-dibutyl-4-nitrophenol
CID 54366619
2-chloro-4-(4-nitrophenyl)-1H-pyrrole
CID 143271381
4-methyl-2-(4-nitrophenyl)-1H-pyrrole
CID 102097290
3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol
CID 57115826
4-nitro-2-propylaniline
CID 21492038
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
ethane;1-nitro-4-propylbenzene
CID 123575523
(4-nitro-2-propylphenyl)methanamine
CID 152751762
4-nitro-2-propylbenzoyl bromide
CID 22920954
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol?
The IUPAC name of 4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol (CID 57211478) is 4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol.
What is the SMILES notation for 4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol?
The canonical SMILES for 4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol is CCCc1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)cc(CCC)c1O.
What is the InChIKey of 4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol?
The InChIKey is YQOHWEUWKFSZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-5-16-11-18(12-17(6-4-2)22(16)25)21-13-19(14-23-21)15-7-9-20(10-8-15)24(26)27/h7-14,23,25H,3-6H2,1-2H3.
What are the key properties of 4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol?
4-[4-(4-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-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol is sourced from PubChem (CID 57211478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).