[(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate

C21H27F2NO3 — CID 145029881

IUPAC[(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate
SMILESC/C=C\COC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)/C=C/C(C)CCC
InChIInChI=1S/C21H27F2NO3/c1-4-6-10-27-21(26)19(13-16-11-17(22)14-18(23)12-16)24-20(25)9-8-15(3)7-5-2/h4,6,8-9,11-12,14-15,19H,5,7,10,13H2,1-3H3,(H,24,25)/b6-4-,9-8+
InChIKeyXHUJTJPUDOBAPB-LJWGDIBWSA-N
MW379.45 g/mol
LogP4.10
Rot. Bonds10

About [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate

[(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate (PubChem CID 145029881) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate
PubChem CID145029881
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate
SMILESC/C=C\COC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)/C=C/C(C)CCC
InChIInChI=1S/C21H27F2NO3/c1-4-6-10-27-21(26)19(13-16-11-17(22)14-18(23)12-16)24-20(25)9-8-15(3)7-5-2/h4,6,8-9,11-12,14-15,19H,5,7,10,13H2,1-3H3,(H,24,25)/b6-4-,9-8+
InChIKeyXHUJTJPUDOBAPB-LJWGDIBWSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate?
The IUPAC name of [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate (CID 145029881) is [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate.
What is the SMILES notation for [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate?
The canonical SMILES for [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate is C/C=C\COC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)/C=C/C(C)CCC.
What is the InChIKey of [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate?
The InChIKey is XHUJTJPUDOBAPB-LJWGDIBWSA-N. The full InChI is InChI=1S/C21H27F2NO3/c1-4-6-10-27-21(26)19(13-16-11-17(22)14-18(23)12-16)24-20(25)9-8-15(3)7-5-2/h4,6,8-9,11-12,14-15,19H,5,7,10,13H2,1-3H3,(H,24,25)/b6-4-,9-8+.
What are the key properties of [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate?
[(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate has a molecular weight of 379.45 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate is sourced from PubChem (CID 145029881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).