(E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid

C28H32N2O7 — CID 174351919

IUPAC(E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid
SMILESO=C/C(=C\C(=O)O)C(=O)OC1OCC(Cc2ccccc2)N1C(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C28H32N2O7/c31-19-23(18-26(32)33)27(34)37-28-30(24(20-36-28)17-21-7-3-1-4-8-21)25(22-9-5-2-6-10-22)11-12-29-13-15-35-16-14-29/h1-10,18-19,24-25,28H,11-17,20H2,(H,32,33)/b23-18+
InChIKeyVABBUAKPNBUPFU-PTGBLXJZSA-N
MW508.57 g/mol
LogP2.43
Rot. Bonds11

About (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid

(E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid (PubChem CID 174351919) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid
PubChem CID174351919
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Name(E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid
SMILESO=C/C(=C\C(=O)O)C(=O)OC1OCC(Cc2ccccc2)N1C(CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C28H32N2O7/c31-19-23(18-26(32)33)27(34)37-28-30(24(20-36-28)17-21-7-3-1-4-8-21)25(22-9-5-2-6-10-22)11-12-29-13-15-35-16-14-29/h1-10,18-19,24-25,28H,11-17,20H2,(H,32,33)/b23-18+
InChIKeyVABBUAKPNBUPFU-PTGBLXJZSA-N
XLogP2.43
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid (CID 174351919) is (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid is O=C/C(=C\C(=O)O)C(=O)OC1OCC(Cc2ccccc2)N1C(CCN1CCOCC1)c1ccccc1.
What is the InChIKey of (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid?
The InChIKey is VABBUAKPNBUPFU-PTGBLXJZSA-N. The full InChI is InChI=1S/C28H32N2O7/c31-19-23(18-26(32)33)27(34)37-28-30(24(20-36-28)17-21-7-3-1-4-8-21)25(22-9-5-2-6-10-22)11-12-29-13-15-35-16-14-29/h1-10,18-19,24-25,28H,11-17,20H2,(H,32,33)/b23-18+.
What are the key properties of (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid?
(E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid has a molecular weight of 508.57 g/mol, XLogP of 2.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-benzyl-3-(3-morpholin-4-yl-1-phenylpropyl)-1,3-oxazolidin-2-yl]oxy]-3-formyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 174351919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).