5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one

C20H20BrNO5 — CID 132566565

IUPAC5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one
SMILESCCCCC1(Cc2ccc([N+](=O)[O-])cc2OC)Oc2ccc(Br)cc2C1=O
InChIInChI=1S/C20H20BrNO5/c1-3-4-9-20(19(23)16-10-14(21)6-8-17(16)27-20)12-13-5-7-15(22(24)25)11-18(13)26-2/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyUNYKAHCWLRRWHX-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.11
Rot. Bonds7

About 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one

5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one (PubChem CID 132566565) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one
PubChem CID132566565
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one
SMILESCCCCC1(Cc2ccc([N+](=O)[O-])cc2OC)Oc2ccc(Br)cc2C1=O
InChIInChI=1S/C20H20BrNO5/c1-3-4-9-20(19(23)16-10-14(21)6-8-17(16)27-20)12-13-5-7-15(22(24)25)11-18(13)26-2/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyUNYKAHCWLRRWHX-UHFFFAOYSA-N
XLogP5.11
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
CID 61032055
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
2-bromo-9-nitro-5a-(trifluoromethyl)chromeno[2,3-b]chromen-11-one
CID 11503121
azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide
CID 104784742
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one?
The IUPAC name of 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one (CID 132566565) is 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one.
What is the SMILES notation for 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one?
The canonical SMILES for 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one is CCCCC1(Cc2ccc([N+](=O)[O-])cc2OC)Oc2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one?
The InChIKey is UNYKAHCWLRRWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-3-4-9-20(19(23)16-10-14(21)6-8-17(16)27-20)12-13-5-7-15(22(24)25)11-18(13)26-2/h5-8,10-11H,3-4,9,12H2,1-2H3.
What are the key properties of 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one?
5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one has a molecular weight of 434.29 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butyl-2-[(2-methoxy-4-nitrophenyl)methyl]-1-benzofuran-3-one is sourced from PubChem (CID 132566565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).