(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone

C19H17NO5 — CID 11473234

IUPAC(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3
InChIKeyZJZKLBXEGZKOBW-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.62
Rot. Bonds6

About (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone

(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone (PubChem CID 11473234) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
PubChem CID11473234
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
SMILESCCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3
InChIKeyZJZKLBXEGZKOBW-UHFFFAOYSA-N
XLogP4.62
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
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

4-[3-(5-Methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
CID 744014
1-Benzofuran-2-yl(3-nitrophenyl)methanone
CID 776094
2-[Bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol
CID 2751438
2-Nitrodibenzofuran
CID 88729
Phenol-dronedarone
CID 70653166
Dronedarone metabolite H25b
CID 71495101
Dronedarone metabolite H19b
CID 123819008
(5-Methoxy-2-methyl-1-benzofuran-3-yl)(4-nitrophenyl)methanone
CID 915309
(5-Hydroxy-2-methyl-1-benzofuran-3-yl)(4-nitrophenyl)methanone
CID 942248
2-Butyl-5-nitrobenzofuran
CID 9837358
(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone
CID 10209258
Dibenzofuran, 2,8-dinitro-
CID 154576

Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone?
The IUPAC name of (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone (CID 11473234) is (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone.
What is the SMILES notation for (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone?
The canonical SMILES for (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone is CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1.
What is the InChIKey of (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone?
The InChIKey is ZJZKLBXEGZKOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3.
What are the key properties of (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone?
(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone has a molecular weight of 339.35 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 11473234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).