[2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H23NO4 — CID 4016621

IUPAC[2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(OC(=O)C2CC3C=CC2C3)c2ccccc2)c1
InChIInChI=1S/C24H23NO4/c1-15(26)18-8-5-9-20(14-18)25-23(27)22(17-6-3-2-4-7-17)29-24(28)21-13-16-10-11-19(21)12-16/h2-11,14,16,19,21-22H,12-13H2,1H3,(H,25,27)
InChIKeyKDYFTORGOBRCSV-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.32
Rot. Bonds6

About [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 4016621) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID4016621
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(OC(=O)C2CC3C=CC2C3)c2ccccc2)c1
InChIInChI=1S/C24H23NO4/c1-15(26)18-8-5-9-20(14-18)25-23(27)22(17-6-3-2-4-7-17)29-24(28)21-13-16-10-11-19(21)12-16/h2-11,14,16,19,21-22H,12-13H2,1H3,(H,25,27)
InChIKeyKDYFTORGOBRCSV-UHFFFAOYSA-N
XLogP4.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98282761
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789739
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 2342428
trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776691
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 4104729
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate
CID 16540185
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7980213
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 16528316
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate
CID 7713467
[(1R)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-3-methylbenzoate
CID 8814152
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate
CID 8606163
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 16570945

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 4016621) is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)c1cccc(NC(=O)C(OC(=O)C2CC3C=CC2C3)c2ccccc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KDYFTORGOBRCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-15(26)18-8-5-9-20(14-18)25-23(27)22(17-6-3-2-4-7-17)29-24(28)21-13-16-10-11-19(21)12-16/h2-11,14,16,19,21-22H,12-13H2,1H3,(H,25,27).
What are the key properties of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 4016621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).