(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one

C19H23FN2O6 — CID 6445960

IUPAC(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one
SMILESCCN(CC)CCc1oc(=O)[nH]c1-c1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19FN2O2.C4H4O4/c1-3-18(4-2)10-9-13-14(17-15(19)20-13)11-5-7-12(16)8-6-11;5-3(6)1-2-4(7)8/h5-8H,3-4,9-10H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMQQUWXGUWTVIF-WLHGVMLRSA-N
MW394.40 g/mol
LogP2.37
Rot. Bonds8

About (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one

(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one (PubChem CID 6445960) has the molecular formula C19H23FN2O6 and a molecular weight of 394.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one
PubChem CID6445960
Molecular FormulaC19H23FN2O6
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Name(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one
SMILESCCN(CC)CCc1oc(=O)[nH]c1-c1ccc(F)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19FN2O2.C4H4O4/c1-3-18(4-2)10-9-13-14(17-15(19)20-13)11-5-7-12(16)8-6-11;5-3(6)1-2-4(7)8/h5-8H,3-4,9-10H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMQQUWXGUWTVIF-WLHGVMLRSA-N
XLogP2.37
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one?
The IUPAC name of (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one (CID 6445960) is (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one is CCN(CC)CCc1oc(=O)[nH]c1-c1ccc(F)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one?
The InChIKey is JMQQUWXGUWTVIF-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H19FN2O2.C4H4O4/c1-3-18(4-2)10-9-13-14(17-15(19)20-13)11-5-7-12(16)8-6-11;5-3(6)1-2-4(7)8/h5-8H,3-4,9-10H2,1-2H3,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one?
(E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one has a molecular weight of 394.40 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one is sourced from PubChem (CID 6445960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).