ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate

C21H28FNO5 — CID 123981399

IUPACethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate
SMILESCCOC(=O)CCC(CCC(=O)Cc1ccc(F)cc1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28FNO5/c1-5-27-19(25)13-11-17(23-20(26)28-21(2,3)4)10-12-18(24)14-15-6-8-16(22)9-7-15/h6-9H,5,10-14H2,1-4H3
InChIKeyJDOUMKVRHZSJLF-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.44
Rot. Bonds9

About ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate

ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate (PubChem CID 123981399) has the molecular formula C21H28FNO5 and a molecular weight of 393.46 g/mol. Its IUPAC name is ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate
PubChem CID123981399
Molecular FormulaC21H28FNO5
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Nameethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate
SMILESCCOC(=O)CCC(CCC(=O)Cc1ccc(F)cc1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28FNO5/c1-5-27-19(25)13-11-17(23-20(26)28-21(2,3)4)10-12-18(24)14-15-6-8-16(22)9-7-15/h6-9H,5,10-14H2,1-4H3
InChIKeyJDOUMKVRHZSJLF-UHFFFAOYSA-N
XLogP4.44
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate?
The IUPAC name of ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate (CID 123981399) is ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate.
What is the SMILES notation for ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate?
The canonical SMILES for ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate is CCOC(=O)CCC(CCC(=O)Cc1ccc(F)cc1)=NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate?
The InChIKey is JDOUMKVRHZSJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO5/c1-5-27-19(25)13-11-17(23-20(26)28-21(2,3)4)10-12-18(24)14-15-6-8-16(22)9-7-15/h6-9H,5,10-14H2,1-4H3.
What are the key properties of ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate?
ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate has a molecular weight of 393.46 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylimino]-7-oxooctanoate is sourced from PubChem (CID 123981399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).