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

C40H35FN2O4 — CID 71103543

IUPAC(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-(4-phenylphenyl)imidazolidin-2-one
SMILESCCCCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1[C@H](/C=C/C(=O)c2ccc(F)cc2)NC(=O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H35FN2O4/c1-2-3-24-47-38-26-31(30-10-7-11-34(44)25-30)16-21-35(38)39-36(22-23-37(45)29-12-17-32(41)18-13-29)42-40(46)43(39)33-19-14-28(15-20-33)27-8-5-4-6-9-27/h4-23,25-26,36,39,44H,2-3,24H2,1H3,(H,42,46)/b23-22+/t36-,39+/m0/s1
InChIKeyNERCUFNLKZNOKG-MAXQMYOMSA-N
MW626.73 g/mol
LogP9.12
Rot. Bonds11

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

(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-(4-phenylphenyl)imidazolidin-2-one (PubChem CID 71103543) has the molecular formula C40H35FN2O4 and a molecular weight of 626.73 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-(4-phenylphenyl)imidazolidin-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-(4-phenylphenyl)imidazolidin-2-one
PubChem CID71103543
Molecular FormulaC40H35FN2O4
Molecular Weight626.73 g/mol
Exact Mass626.26
IUPAC Name(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-(4-phenylphenyl)imidazolidin-2-one
SMILESCCCCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1[C@H](/C=C/C(=O)c2ccc(F)cc2)NC(=O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H35FN2O4/c1-2-3-24-47-38-26-31(30-10-7-11-34(44)25-30)16-21-35(38)39-36(22-23-37(45)29-12-17-32(41)18-13-29)42-40(46)43(39)33-19-14-28(15-20-33)27-8-5-4-6-9-27/h4-23,25-26,36,39,44H,2-3,24H2,1H3,(H,42,46)/b23-22+/t36-,39+/m0/s1
InChIKeyNERCUFNLKZNOKG-MAXQMYOMSA-N
XLogP9.12
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 59.12
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-(4-phenylphenyl)imidazolidin-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-(4-phenylphenyl)imidazolidin-2-one (CID 71103543) is (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-(4-phenylphenyl)imidazolidin-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-(4-phenylphenyl)imidazolidin-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-(4-phenylphenyl)imidazolidin-2-one is CCCCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1[C@H](/C=C/C(=O)c2ccc(F)cc2)NC(=O)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-(4-phenylphenyl)imidazolidin-2-one?
The InChIKey is NERCUFNLKZNOKG-MAXQMYOMSA-N. The full InChI is InChI=1S/C40H35FN2O4/c1-2-3-24-47-38-26-31(30-10-7-11-34(44)25-30)16-21-35(38)39-36(22-23-37(45)29-12-17-32(41)18-13-29)42-40(46)43(39)33-19-14-28(15-20-33)27-8-5-4-6-9-27/h4-23,25-26,36,39,44H,2-3,24H2,1H3,(H,42,46)/b23-22+/t36-,39+/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-(4-phenylphenyl)imidazolidin-2-one?
(4S,5R)-5-[2-butoxy-4-(3-hydroxyphenyl)phenyl]-4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-1-(4-phenylphenyl)imidazolidin-2-one has a molecular weight of 626.73 g/mol, XLogP of 9.12, 11 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-(4-phenylphenyl)imidazolidin-2-one is sourced from PubChem (CID 71103543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).