methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate

C17H20FNO3 — CID 139498258

IUPACmethyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate
SMILESC/C=C(C(=O)OC)\C(F)=C(/C)N(CC)C(=O)c1ccccc1
InChIInChI=1S/C17H20FNO3/c1-5-14(17(21)22-4)15(18)12(3)19(6-2)16(20)13-10-8-7-9-11-13/h5,7-11H,6H2,1-4H3/b14-5+,15-12-
InChIKeyAXRHYZJEDMYDKH-KGBDBQTFSA-N
MW305.35 g/mol
LogP3.47
Rot. Bonds5

About methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate

methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate (PubChem CID 139498258) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate
PubChem CID139498258
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Namemethyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate
SMILESC/C=C(C(=O)OC)\C(F)=C(/C)N(CC)C(=O)c1ccccc1
InChIInChI=1S/C17H20FNO3/c1-5-14(17(21)22-4)15(18)12(3)19(6-2)16(20)13-10-8-7-9-11-13/h5,7-11H,6H2,1-4H3/b14-5+,15-12-
InChIKeyAXRHYZJEDMYDKH-KGBDBQTFSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate?
The IUPAC name of methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate (CID 139498258) is methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate.
What is the SMILES notation for methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate?
The canonical SMILES for methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate is C/C=C(C(=O)OC)\C(F)=C(/C)N(CC)C(=O)c1ccccc1.
What is the InChIKey of methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate?
The InChIKey is AXRHYZJEDMYDKH-KGBDBQTFSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-5-14(17(21)22-4)15(18)12(3)19(6-2)16(20)13-10-8-7-9-11-13/h5,7-11H,6H2,1-4H3/b14-5+,15-12-.
What are the key properties of methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate?
methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate has a molecular weight of 305.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2Z)-4-[benzoyl(ethyl)amino]-2-ethylidene-3-fluoropent-3-enoate is sourced from PubChem (CID 139498258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).