2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone

C24H27N3O4 — CID 10047811

IUPAC2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone
SMILESCO/N=C1\CC(CC(=O)N2CCOCC2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C24H27N3O4/c1-30-25-21-15-22(16-23(28)26-11-13-31-14-12-26)27(17-21)24(29)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,22H,11-17H2,1H3/b25-21+
InChIKeyJRSBHKKTBVDRGS-NJNXFGOHSA-N
MW421.50 g/mol
LogP2.82
Rot. Bonds5

About 2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone

2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 10047811) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone
PubChem CID10047811
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone
SMILESCO/N=C1\CC(CC(=O)N2CCOCC2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C24H27N3O4/c1-30-25-21-15-22(16-23(28)26-11-13-31-14-12-26)27(17-21)24(29)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,22H,11-17H2,1H3/b25-21+
InChIKeyJRSBHKKTBVDRGS-NJNXFGOHSA-N
XLogP2.82
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone (CID 10047811) is 2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone is CO/N=C1\CC(CC(=O)N2CCOCC2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is JRSBHKKTBVDRGS-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-30-25-21-15-22(16-23(28)26-11-13-31-14-12-26)27(17-21)24(29)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,22H,11-17H2,1H3/b25-21+.
What are the key properties of 2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone?
2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 421.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 10047811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).