ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate

C20H17NO6 — CID 138965535

IUPACethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate
SMILESC=C([C@H](c1ccccc1)[C@@]1(C(=O)OCC)Oc2ccccc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C20H17NO6/c1-3-26-19(23)20(18(22)15-11-7-8-12-16(15)27-20)17(13(2)21(24)25)14-9-5-4-6-10-14/h4-12,17H,2-3H2,1H3/t17-,20-/m1/s1
InChIKeyZHVACWIFSYNISR-YLJYHZDGSA-N
MW367.36 g/mol
LogP3.14
Rot. Bonds6

About ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate

ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate (PubChem CID 138965535) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate
PubChem CID138965535
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Nameethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate
SMILESC=C([C@H](c1ccccc1)[C@@]1(C(=O)OCC)Oc2ccccc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C20H17NO6/c1-3-26-19(23)20(18(22)15-11-7-8-12-16(15)27-20)17(13(2)21(24)25)14-9-5-4-6-10-14/h4-12,17H,2-3H2,1H3/t17-,20-/m1/s1
InChIKeyZHVACWIFSYNISR-YLJYHZDGSA-N
XLogP3.14
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.14
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 (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate (CID 138965535) is ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate is C=C([C@H](c1ccccc1)[C@@]1(C(=O)OCC)Oc2ccccc2C1=O)[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate?
The InChIKey is ZHVACWIFSYNISR-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H17NO6/c1-3-26-19(23)20(18(22)15-11-7-8-12-16(15)27-20)17(13(2)21(24)25)14-9-5-4-6-10-14/h4-12,17H,2-3H2,1H3/t17-,20-/m1/s1.
What are the key properties of ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate?
ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1S)-2-nitro-1-phenylprop-2-enyl]-3-oxo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 138965535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).