2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

C28H29NO8 — CID 101478833

IUPAC2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)OC)=C(C(=O)OC)[C@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C28H29NO8/c1-5-36-28(33)25-23(27(32)35-4)22(26(31)34-3)24(20-14-10-7-11-15-20)29(25)18(2)16-21(30)37-17-19-12-8-6-9-13-19/h6-16,24-25H,5,17H2,1-4H3/b18-16+/t24-,25+/m0/s1
InChIKeyZEZQBEQEWZGVFK-CMUYLPBGSA-N
MW507.54 g/mol
LogP3.26
Rot. Bonds9

About 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 101478833) has the molecular formula C28H29NO8 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID101478833
Molecular FormulaC28H29NO8
Molecular Weight507.54 g/mol
Exact Mass507.19
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)OC)=C(C(=O)OC)[C@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C28H29NO8/c1-5-36-28(33)25-23(27(32)35-4)22(26(31)34-3)24(20-14-10-7-11-15-20)29(25)18(2)16-21(30)37-17-19-12-8-6-9-13-19/h6-16,24-25H,5,17H2,1-4H3/b18-16+/t24-,25+/m0/s1
InChIKeyZEZQBEQEWZGVFK-CMUYLPBGSA-N
XLogP3.26
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 101478833) is 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is CCOC(=O)[C@H]1C(C(=O)OC)=C(C(=O)OC)[C@H](c2ccccc2)N1/C(C)=C/C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is ZEZQBEQEWZGVFK-CMUYLPBGSA-N. The full InChI is InChI=1S/C28H29NO8/c1-5-36-28(33)25-23(27(32)35-4)22(26(31)34-3)24(20-14-10-7-11-15-20)29(25)18(2)16-21(30)37-17-19-12-8-6-9-13-19/h6-16,24-25H,5,17H2,1-4H3/b18-16+/t24-,25+/m0/s1.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 507.54 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 101478833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).