2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran

C24H31NO3 — CID 10596020

IUPAC2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran
SMILESCCCCCc1ccc(C2c3c(C)c([N+](=O)[O-])c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C24H31NO3/c1-7-8-9-10-18-11-13-19(14-12-18)21-20-17(4)22(25(26)27)15(2)16(3)23(20)28-24(21,5)6/h11-14,21H,7-10H2,1-6H3
InChIKeyWALLIECEVTWVQR-UHFFFAOYSA-N
MW381.52 g/mol
LogP6.56
Rot. Bonds6

About 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran

2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran (PubChem CID 10596020) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran.

Molecular Properties

Compound Name2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran
PubChem CID10596020
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran
SMILESCCCCCc1ccc(C2c3c(C)c([N+](=O)[O-])c(C)c(C)c3OC2(C)C)cc1
InChIInChI=1S/C24H31NO3/c1-7-8-9-10-18-11-13-19(14-12-18)21-20-17(4)22(25(26)27)15(2)16(3)23(20)28-24(21,5)6/h11-14,21H,7-10H2,1-6H3
InChIKeyWALLIECEVTWVQR-UHFFFAOYSA-N
XLogP6.56
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine
CID 10569970
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
[(3S,5S)-3-nitro-5-(4-octylphenyl)oxolan-3-yl]methanol
CID 124562659
2,2-dimethyl-5-nitro-5-[2-(4-octylphenyl)ethyl]-1,3-dioxane
CID 56968060
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
methanesulfonate;4-(4-nitrophenyl)butyl-dipentylazanium
CID 20534914
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
1-butyl-4-nonylbenzene
CID 59545302
cadmium(2+);bis(4-decylphenolate)
CID 101292611
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
1-tert-butyl-3-nitro-5-pentylbenzene
CID 70646224

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran?
The IUPAC name of 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran (CID 10596020) is 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran.
What is the SMILES notation for 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran?
The canonical SMILES for 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran is CCCCCc1ccc(C2c3c(C)c([N+](=O)[O-])c(C)c(C)c3OC2(C)C)cc1.
What is the InChIKey of 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran?
The InChIKey is WALLIECEVTWVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-7-8-9-10-18-11-13-19(14-12-18)21-20-17(4)22(25(26)27)15(2)16(3)23(20)28-24(21,5)6/h11-14,21H,7-10H2,1-6H3.
What are the key properties of 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran?
2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran has a molecular weight of 381.52 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,7-pentamethyl-5-nitro-3-(4-pentylphenyl)-3H-1-benzofuran is sourced from PubChem (CID 10596020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).