acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate

C19H19NO5 — CID 20658813

IUPACacetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate
SMILESCC(=O)OCOC(=O)CC/C(=N/O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H19NO5/c1-14(21)24-13-25-19(22)12-11-18(20-23)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,23H,11-13H2,1H3/b20-18-
InChIKeyRZGNLRSVMWPILL-ZZEZOPTASA-N
MW341.36 g/mol
LogP3.38
Rot. Bonds7

About acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate

acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate (PubChem CID 20658813) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Nameacetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate
PubChem CID20658813
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nameacetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate
SMILESCC(=O)OCOC(=O)CC/C(=N/O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H19NO5/c1-14(21)24-13-25-19(22)12-11-18(20-23)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,23H,11-13H2,1H3/b20-18-
InChIKeyRZGNLRSVMWPILL-ZZEZOPTASA-N
XLogP3.38
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate?
The IUPAC name of acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate (CID 20658813) is acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate?
The canonical SMILES for acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate is CC(=O)OCOC(=O)CC/C(=N/O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate?
The InChIKey is RZGNLRSVMWPILL-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H19NO5/c1-14(21)24-13-25-19(22)12-11-18(20-23)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,23H,11-13H2,1H3/b20-18-.
What are the key properties of acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate?
acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate has a molecular weight of 341.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (4Z)-4-hydroxyimino-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 20658813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).