(E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one

C27H31FN2O7 — CID 67622924

About (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one

(E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one (PubChem CID 67622924) has the molecular formula C27H31FN2O7 and a molecular weight of 514.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
• PubChem CID: 67622924
• Molecular Formula: C27H31FN2O7
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.21
• IUPAC Name: (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one
• SMILES: O=C(O)/C=C/C(=O)O.O=C1OC(Cc2ccc(F)cc2)CN1C(CCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H27FN2O3.C4H4O4/c24-20-8-6-18(7-9-20)16-21-17-26(23(27)29-21)22(19-4-2-1-3-5-19)10-11-25-12-14-28-15-13-25;5-3(6)1-2-4(7)8/h1-9,21-22H,10-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: UZGVDCQGQBMWPU-WLHGVMLRSA-N
• XLogP: 3.36
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?

The IUPAC name of (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one (CID 67622924) is (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one is O=C(O)/C=C/C(=O)O.O=C1OC(Cc2ccc(F)cc2)CN1C(CCN1CCOCC1)c1ccccc1.

What is the InChIKey of (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?

The InChIKey is UZGVDCQGQBMWPU-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H27FN2O3.C4H4O4/c24-20-8-6-18(7-9-20)16-21-17-26(23(27)29-21)22(19-4-2-1-3-5-19)10-11-25-12-14-28-15-13-25;5-3(6)1-2-4(7)8/h1-9,21-22H,10-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one?

(E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one has a molecular weight of 514.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;5-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67622924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).