(E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid

C15H20FNO2 — CID 43313037

IUPAC(E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid
SMILESCCCN(CCC)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H20FNO2/c1-3-9-17(10-4-2)14-7-6-13(16)11-12(14)5-8-15(18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)/b8-5+
InChIKeyWNHZZSVWHBHHHV-VMPITWQZSA-N
MW265.33 g/mol
LogP3.55
Rot. Bonds7

About (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 43313037) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid
PubChem CID43313037
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name(E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid
SMILESCCCN(CCC)c1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C15H20FNO2/c1-3-9-17(10-4-2)14-7-6-13(16)11-12(14)5-8-15(18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)/b8-5+
InChIKeyWNHZZSVWHBHHHV-VMPITWQZSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid (CID 43313037) is (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid is CCCN(CCC)c1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is WNHZZSVWHBHHHV-VMPITWQZSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-3-9-17(10-4-2)14-7-6-13(16)11-12(14)5-8-15(18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)/b8-5+.
What are the key properties of (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 43313037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).