[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C17H22FNO3 — CID 2387822

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(C)N(C(=O)COC(=O)/C=C/c1ccc(F)cc1)C(C)C
InChIInChI=1S/C17H22FNO3/c1-12(2)19(13(3)4)16(20)11-22-17(21)10-7-14-5-8-15(18)9-6-14/h5-10,12-13H,11H2,1-4H3/b10-7+
InChIKeyFWEXRVMZRYCDFW-JXMROGBWSA-N
MW307.37 g/mol
LogP3.03
Rot. Bonds6

About [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2387822) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2387822
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(C)N(C(=O)COC(=O)/C=C/c1ccc(F)cc1)C(C)C
InChIInChI=1S/C17H22FNO3/c1-12(2)19(13(3)4)16(20)11-22-17(21)10-7-14-5-8-15(18)9-6-14/h5-10,12-13H,11H2,1-4H3/b10-7+
InChIKeyFWEXRVMZRYCDFW-JXMROGBWSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate 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 [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2387822) is [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CC(C)N(C(=O)COC(=O)/C=C/c1ccc(F)cc1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is FWEXRVMZRYCDFW-JXMROGBWSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-12(2)19(13(3)4)16(20)11-22-17(21)10-7-14-5-8-15(18)9-6-14/h5-10,12-13H,11H2,1-4H3/b10-7+.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 307.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2387822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).