[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C24H20N2O5 — CID 2343079

IUPAC[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O5/c27-22(17-31-23(28)16-13-18-11-14-21(15-12-18)26(29)30)25-24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16,24H,17H2,(H,25,27)/b16-13+
InChIKeyVHFIZCNNJGVYRY-DTQAZKPQSA-N
MW416.43 g/mol
LogP4.06
Rot. Bonds8

About [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2343079) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2343079
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20N2O5/c27-22(17-31-23(28)16-13-18-11-14-21(15-12-18)26(29)30)25-24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16,24H,17H2,(H,25,27)/b16-13+
InChIKeyVHFIZCNNJGVYRY-DTQAZKPQSA-N
XLogP4.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2343079) is [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is VHFIZCNNJGVYRY-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H20N2O5/c27-22(17-31-23(28)16-13-18-11-14-21(15-12-18)26(29)30)25-24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16,24H,17H2,(H,25,27)/b16-13+.
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 416.43 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2343079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).