methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate

C18H22FNO3 — CID 57443417

IUPACmethyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
SMILESC=CCN(CCc1cccc(F)c1)C(=O)C(=C)CCC(=O)OC
InChIInChI=1S/C18H22FNO3/c1-4-11-20(12-10-15-6-5-7-16(19)13-15)18(22)14(2)8-9-17(21)23-3/h4-7,13H,1-2,8-12H2,3H3
InChIKeyCHAFIUAJQMTAJN-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.89
Rot. Bonds9

About methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate

methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate (PubChem CID 57443417) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
PubChem CID57443417
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Namemethyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
SMILESC=CCN(CCc1cccc(F)c1)C(=O)C(=C)CCC(=O)OC
InChIInChI=1S/C18H22FNO3/c1-4-11-20(12-10-15-6-5-7-16(19)13-15)18(22)14(2)8-9-17(21)23-3/h4-7,13H,1-2,8-12H2,3H3
InChIKeyCHAFIUAJQMTAJN-UHFFFAOYSA-N
XLogP2.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
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 methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The IUPAC name of methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate (CID 57443417) is methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate.
What is the SMILES notation for methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The canonical SMILES for methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate is C=CCN(CCc1cccc(F)c1)C(=O)C(=C)CCC(=O)OC.
What is the InChIKey of methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
The InChIKey is CHAFIUAJQMTAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-4-11-20(12-10-15-6-5-7-16(19)13-15)18(22)14(2)8-9-17(21)23-3/h4-7,13H,1-2,8-12H2,3H3.
What are the key properties of methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate?
methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate has a molecular weight of 319.38 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate is sourced from PubChem (CID 57443417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).