2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid

C16H18FNO6 — CID 173252959

IUPAC2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid
SMILESCOC(CNC(=CC=C(C(=O)O)C(=O)O)c1ccc(F)cc1)OC
InChIInChI=1S/C16H18FNO6/c1-23-14(24-2)9-18-13(10-3-5-11(17)6-4-10)8-7-12(15(19)20)16(21)22/h3-8,14,18H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyGPOFDEUCOYNIJH-UHFFFAOYSA-N
MW339.32 g/mol
LogP1.47
Rot. Bonds9

About 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid

2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid (PubChem CID 173252959) has the molecular formula C16H18FNO6 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid
PubChem CID173252959
Molecular FormulaC16H18FNO6
Molecular Weight339.32 g/mol
Exact Mass339.11
IUPAC Name2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid
SMILESCOC(CNC(=CC=C(C(=O)O)C(=O)O)c1ccc(F)cc1)OC
InChIInChI=1S/C16H18FNO6/c1-23-14(24-2)9-18-13(10-3-5-11(17)6-4-10)8-7-12(15(19)20)16(21)22/h3-8,14,18H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyGPOFDEUCOYNIJH-UHFFFAOYSA-N
XLogP1.47
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid?
The IUPAC name of 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid (CID 173252959) is 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid.
What is the SMILES notation for 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid?
The canonical SMILES for 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid is COC(CNC(=CC=C(C(=O)O)C(=O)O)c1ccc(F)cc1)OC.
What is the InChIKey of 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid?
The InChIKey is GPOFDEUCOYNIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO6/c1-23-14(24-2)9-18-13(10-3-5-11(17)6-4-10)8-7-12(15(19)20)16(21)22/h3-8,14,18H,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid?
2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid has a molecular weight of 339.32 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethoxyethylamino)-3-(4-fluorophenyl)prop-2-enylidene]propanedioic acid is sourced from PubChem (CID 173252959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).