4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid

C17H20FNO3 — CID 141101118

IUPAC4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid
SMILESC=CCN(CCc1cccc(F)c1)C(=O)C(=C)CCC(=O)O
InChIInChI=1S/C17H20FNO3/c1-3-10-19(17(22)13(2)7-8-16(20)21)11-9-14-5-4-6-15(18)12-14/h3-6,12H,1-2,7-11H2,(H,20,21)
InChIKeyRLUWLCFXZFUXFE-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.80
Rot. Bonds9

About 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid

4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid (PubChem CID 141101118) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid
PubChem CID141101118
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid
SMILESC=CCN(CCc1cccc(F)c1)C(=O)C(=C)CCC(=O)O
InChIInChI=1S/C17H20FNO3/c1-3-10-19(17(22)13(2)7-8-16(20)21)11-9-14-5-4-6-15(18)12-14/h3-6,12H,1-2,7-11H2,(H,20,21)
InChIKeyRLUWLCFXZFUXFE-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid?
The IUPAC name of 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid (CID 141101118) is 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid is C=CCN(CCc1cccc(F)c1)C(=O)C(=C)CCC(=O)O.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid?
The InChIKey is RLUWLCFXZFUXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-3-10-19(17(22)13(2)7-8-16(20)21)11-9-14-5-4-6-15(18)12-14/h3-6,12H,1-2,7-11H2,(H,20,21).
What are the key properties of 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid?
4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid has a molecular weight of 305.35 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoic acid is sourced from PubChem (CID 141101118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).