methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate

C28H34F2N2O4 — CID 10481106

IUPACmethyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C28H34F2N2O4/c1-36-26(34)16-10-2-3-11-19-32-24(21-31(27(32)35)20-22-12-6-4-7-13-22)17-18-25(33)28(29,30)23-14-8-5-9-15-23/h4-9,12-15,17-18,24-25,33H,2-3,10-11,16,19-21H2,1H3/b18-17+/t24-,25?/m0/s1
InChIKeyXADNTLMXJOCELK-MVIWYDPTSA-N
MW500.59 g/mol
LogP5.13
Rot. Bonds13

About methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate

methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate (PubChem CID 10481106) has the molecular formula C28H34F2N2O4 and a molecular weight of 500.59 g/mol. Its IUPAC name is methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate
PubChem CID10481106
Molecular FormulaC28H34F2N2O4
Molecular Weight500.59 g/mol
Exact Mass500.25
IUPAC Namemethyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C28H34F2N2O4/c1-36-26(34)16-10-2-3-11-19-32-24(21-31(27(32)35)20-22-12-6-4-7-13-22)17-18-25(33)28(29,30)23-14-8-5-9-15-23/h4-9,12-15,17-18,24-25,33H,2-3,10-11,16,19-21H2,1H3/b18-17+/t24-,25?/m0/s1
InChIKeyXADNTLMXJOCELK-MVIWYDPTSA-N
XLogP5.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate (CID 10481106) is methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate is COC(=O)CCCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate?
The InChIKey is XADNTLMXJOCELK-MVIWYDPTSA-N. The full InChI is InChI=1S/C28H34F2N2O4/c1-36-26(34)16-10-2-3-11-19-32-24(21-31(27(32)35)20-22-12-6-4-7-13-22)17-18-25(33)28(29,30)23-14-8-5-9-15-23/h4-9,12-15,17-18,24-25,33H,2-3,10-11,16,19-21H2,1H3/b18-17+/t24-,25?/m0/s1.
What are the key properties of methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate?
methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate has a molecular weight of 500.59 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoate is sourced from PubChem (CID 10481106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).