[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone

C21H20BrNO5 — CID 19754380

IUPAC[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCBr)cc1
InChIInChI=1S/C21H20BrNO5/c1-2-3-4-19-20(17-13-15(23(25)26)7-10-18(17)28-19)21(24)14-5-8-16(9-6-14)27-12-11-22/h5-10,13H,2-4,11-12H2,1H3
InChIKeyDIWFATGRCXGHPM-UHFFFAOYSA-N
MW446.30 g/mol
LogP5.69
Rot. Bonds9

About [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone

[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone (PubChem CID 19754380) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
PubChem CID19754380
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCBr)cc1
InChIInChI=1S/C21H20BrNO5/c1-2-3-4-19-20(17-13-15(23(25)26)7-10-18(17)28-19)21(24)14-5-8-16(9-6-14)27-12-11-22/h5-10,13H,2-4,11-12H2,1H3
InChIKeyDIWFATGRCXGHPM-UHFFFAOYSA-N
XLogP5.69
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone?
The IUPAC name of [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone (CID 19754380) is [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone is CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCBr)cc1.
What is the InChIKey of [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone?
The InChIKey is DIWFATGRCXGHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-2-3-4-19-20(17-13-15(23(25)26)7-10-18(17)28-19)21(24)14-5-8-16(9-6-14)27-12-11-22/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone?
[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone has a molecular weight of 446.30 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 19754380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).