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

C27H31BrN2O7 — CID 67622714

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

4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid (PubChem CID 67622714) has the molecular formula C27H31BrN2O7 and a molecular weight of 575.46 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid
• PubChem CID: 67622714
• Molecular Formula: C27H31BrN2O7
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.13
• IUPAC Name: 4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid
• SMILES: O=C(O)/C=C/C(=O)O.O=C1OCC(Cc2ccccc2Br)N1C(CCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H27BrN2O3.C4H4O4/c24-21-9-5-4-8-19(21)16-20-17-29-23(27)26(20)22(18-6-2-1-3-7-18)10-11-25-12-14-28-15-13-25;5-3(6)1-2-4(7)8/h1-9,20,22H,10-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: QNJKLJOGYXDFIS-WLHGVMLRSA-N
• XLogP: 3.99
• 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	575.46
LogP ≤ 5	3.99
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 4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid?

The IUPAC name of 4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid (CID 67622714) is 4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid.

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

The canonical SMILES for 4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.O=C1OCC(Cc2ccccc2Br)N1C(CCN1CCOCC1)c1ccccc1.

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

The InChIKey is QNJKLJOGYXDFIS-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H27BrN2O3.C4H4O4/c24-21-9-5-4-8-19(21)16-20-17-29-23(27)26(20)22(18-6-2-1-3-7-18)10-11-25-12-14-28-15-13-25;5-3(6)1-2-4(7)8/h1-9,20,22H,10-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.

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

4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid has a molecular weight of 575.46 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromophenyl)methyl]-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 67622714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).