(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one

C34H31FN2O4 — CID 70995036

IUPAC(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one
SMILESCCCCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1[C@H](/C=C/C(=O)c2ccc(F)cc2)NC(=O)N1c1ccccc1
InChIInChI=1S/C34H31FN2O4/c1-2-3-20-41-32-22-25(24-8-7-11-28(38)21-24)14-17-29(32)33-30(18-19-31(39)23-12-15-26(35)16-13-23)36-34(40)37(33)27-9-5-4-6-10-27/h4-19,21-22,30,33,38H,2-3,20H2,1H3,(H,36,40)/b19-18+/t30-,33+/m0/s1
InChIKeyNTYLDANMJPMFFE-HEYUMIIDSA-N
MW550.63 g/mol
LogP7.46
Rot. Bonds10

About (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one

(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one (PubChem CID 70995036) has the molecular formula C34H31FN2O4 and a molecular weight of 550.63 g/mol. Its IUPAC name is (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one
PubChem CID70995036
Molecular FormulaC34H31FN2O4
Molecular Weight550.63 g/mol
Exact Mass550.23
IUPAC Name(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one
SMILESCCCCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1[C@H](/C=C/C(=O)c2ccc(F)cc2)NC(=O)N1c1ccccc1
InChIInChI=1S/C34H31FN2O4/c1-2-3-20-41-32-22-25(24-8-7-11-28(38)21-24)14-17-29(32)33-30(18-19-31(39)23-12-15-26(35)16-13-23)36-34(40)37(33)27-9-5-4-6-10-27/h4-19,21-22,30,33,38H,2-3,20H2,1H3,(H,36,40)/b19-18+/t30-,33+/m0/s1
InChIKeyNTYLDANMJPMFFE-HEYUMIIDSA-N
XLogP7.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one?
The IUPAC name of (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one (CID 70995036) is (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one is CCCCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1[C@H](/C=C/C(=O)c2ccc(F)cc2)NC(=O)N1c1ccccc1.
What is the InChIKey of (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one?
The InChIKey is NTYLDANMJPMFFE-HEYUMIIDSA-N. The full InChI is InChI=1S/C34H31FN2O4/c1-2-3-20-41-32-22-25(24-8-7-11-28(38)21-24)14-17-29(32)33-30(18-19-31(39)23-12-15-26(35)16-13-23)36-34(40)37(33)27-9-5-4-6-10-27/h4-19,21-22,30,33,38H,2-3,20H2,1H3,(H,36,40)/b19-18+/t30-,33+/m0/s1.
What are the key properties of (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one?
(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one has a molecular weight of 550.63 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-phenylimidazolidin-2-one is sourced from PubChem (CID 70995036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).