(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate

C18H13NO6 — CID 918876

IUPAC(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate
SMILESCC(=O)c1c(C)oc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C18H13NO6/c1-10(20)17-11(2)24-16-8-7-14(9-15(16)17)25-18(21)12-3-5-13(6-4-12)19(22)23/h3-9H,1-2H3
InChIKeyCXNPRHWWOHKTBC-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.07
Rot. Bonds4

About (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate

(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate (PubChem CID 918876) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate
PubChem CID918876
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate
SMILESCC(=O)c1c(C)oc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C18H13NO6/c1-10(20)17-11(2)24-16-8-7-14(9-15(16)17)25-18(21)12-3-5-13(6-4-12)19(22)23/h3-9H,1-2H3
InChIKeyCXNPRHWWOHKTBC-UHFFFAOYSA-N
XLogP4.07
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate
CID 4860782
(3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate
CID 1223275
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
CID 54199462
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
CID 700014
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
(2-acetyl-5-methylphenyl) 4-nitrobenzoate
CID 776082
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate?
The IUPAC name of (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate (CID 918876) is (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate.
What is the SMILES notation for (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate?
The canonical SMILES for (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate is CC(=O)c1c(C)oc2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate?
The InChIKey is CXNPRHWWOHKTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-10(20)17-11(2)24-16-8-7-14(9-15(16)17)25-18(21)12-3-5-13(6-4-12)19(22)23/h3-9H,1-2H3.
What are the key properties of (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate?
(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate has a molecular weight of 339.30 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate is sourced from PubChem (CID 918876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).