[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate

C24H17NO6 — CID 3967359

IUPAC[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
SMILESCCc1ccc(C=C2Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17NO6/c1-2-15-3-5-16(6-4-15)13-22-23(26)20-12-11-19(14-21(20)31-22)30-24(27)17-7-9-18(10-8-17)25(28)29/h3-14H,2H2,1H3
InChIKeyKYMYLIODTZMQFZ-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.99
Rot. Bonds5

About [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate

[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate (PubChem CID 3967359) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
PubChem CID3967359
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
SMILESCCc1ccc(C=C2Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1
InChIInChI=1S/C24H17NO6/c1-2-15-3-5-16(6-4-15)13-22-23(26)20-12-11-19(14-21(20)31-22)30-24(27)17-7-9-18(10-8-17)25(28)29/h3-14H,2H2,1H3
InChIKeyKYMYLIODTZMQFZ-UHFFFAOYSA-N
XLogP4.99
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 4684208
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 4-nitrobenzoate
CID 4297532
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6229008
ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4565837
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
[2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 5265035
2-[(4-methoxyphenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 5266521

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate?
The IUPAC name of [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate (CID 3967359) is [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate?
The canonical SMILES for [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate is CCc1ccc(C=C2Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1.
What is the InChIKey of [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate?
The InChIKey is KYMYLIODTZMQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6/c1-2-15-3-5-16(6-4-15)13-22-23(26)20-12-11-19(14-21(20)31-22)30-24(27)17-7-9-18(10-8-17)25(28)29/h3-14H,2H2,1H3.
What are the key properties of [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate?
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate has a molecular weight of 415.40 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate is sourced from PubChem (CID 3967359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).