2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran

C19H19NO4 — CID 177413849

IUPAC2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran
SMILESCOC(c1ccc(C(C)C)cc1)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C19H19NO4/c1-12(2)13-4-6-14(7-5-13)19(23-3)18-11-15-10-16(20(21)22)8-9-17(15)24-18/h4-12,19H,1-3H3
InChIKeyNOBLKJVHCDCLPP-UHFFFAOYSA-N
MW325.36 g/mol
LogP5.20
Rot. Bonds5

About 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran

2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran (PubChem CID 177413849) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran.

Molecular Properties

Compound Name2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran
PubChem CID177413849
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran
SMILESCOC(c1ccc(C(C)C)cc1)c1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C19H19NO4/c1-12(2)13-4-6-14(7-5-13)19(23-3)18-11-15-10-16(20(21)22)8-9-17(15)24-18/h4-12,19H,1-3H3
InChIKeyNOBLKJVHCDCLPP-UHFFFAOYSA-N
XLogP5.20
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-3-methyl-N-[1-(5-nitro-1-benzofuran-2-yl)ethyl]butanamide;hydrochloride
CID 18655126
(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 2728228
(2-methyl-5-nitrophenyl)-(4-propan-2-ylphenyl)methanamine
CID 43825315
3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one
CID 2253092
2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
CID 157129388
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
CID 14593090
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran?
The IUPAC name of 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran (CID 177413849) is 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran.
What is the SMILES notation for 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran?
The canonical SMILES for 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran is COC(c1ccc(C(C)C)cc1)c1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran?
The InChIKey is NOBLKJVHCDCLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(2)13-4-6-14(7-5-13)19(23-3)18-11-15-10-16(20(21)22)8-9-17(15)24-18/h4-12,19H,1-3H3.
What are the key properties of 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran?
2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran has a molecular weight of 325.36 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy-(4-propan-2-ylphenyl)methyl]-5-nitro-1-benzofuran is sourced from PubChem (CID 177413849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).