ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate

C22H22FNO6 — CID 134984799

IUPACethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(C)cc1F)C(C[N+](=O)[O-])c1ccc2c(c1)CCO2
InChIInChI=1S/C22H22FNO6/c1-3-29-22(26)20(21(25)16-6-4-13(2)10-18(16)23)17(12-24(27)28)14-5-7-19-15(11-14)8-9-30-19/h4-7,10-11,17,20H,3,8-9,12H2,1-2H3
InChIKeyJXAKKKWSXTUKNR-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.49
Rot. Bonds8

About ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate

ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate (PubChem CID 134984799) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate
PubChem CID134984799
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Nameethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(C)cc1F)C(C[N+](=O)[O-])c1ccc2c(c1)CCO2
InChIInChI=1S/C22H22FNO6/c1-3-29-22(26)20(21(25)16-6-4-13(2)10-18(16)23)17(12-24(27)28)14-5-7-19-15(11-14)8-9-30-19/h4-7,10-11,17,20H,3,8-9,12H2,1-2H3
InChIKeyJXAKKKWSXTUKNR-UHFFFAOYSA-N
XLogP3.49
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate (CID 134984799) is ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate is CCOC(=O)C(C(=O)c1ccc(C)cc1F)C(C[N+](=O)[O-])c1ccc2c(c1)CCO2.
What is the InChIKey of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate?
The InChIKey is JXAKKKWSXTUKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO6/c1-3-29-22(26)20(21(25)16-6-4-13(2)10-18(16)23)17(12-24(27)28)14-5-7-19-15(11-14)8-9-30-19/h4-7,10-11,17,20H,3,8-9,12H2,1-2H3.
What are the key properties of ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate?
ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate has a molecular weight of 415.42 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-fluoro-4-methylbenzoyl)-4-nitrobutanoate is sourced from PubChem (CID 134984799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).