(5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C29H24FN3O3 — CID 143510278

IUPAC(5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESC=C/C=C\c1cc(-c2ccc([C@]3(CN4Cc5ccc(F)cc5C4=O)NC(=O)NC3=O)cc2)ccc1C
InChIInChI=1S/C29H24FN3O3/c1-3-4-5-20-14-21(7-6-18(20)2)19-8-11-23(12-9-19)29(27(35)31-28(36)32-29)17-33-16-22-10-13-24(30)15-25(22)26(33)34/h3-15H,1,16-17H2,2H3,(H2,31,32,35,36)/b5-4-/t29-/m0/s1
InChIKeyIBHXYKANHYFVSB-JDIDTKHOSA-N
MW481.53 g/mol
LogP4.69
Rot. Bonds6

About (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 143510278) has the molecular formula C29H24FN3O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID143510278
Molecular FormulaC29H24FN3O3
Molecular Weight481.53 g/mol
Exact Mass481.18
IUPAC Name(5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESC=C/C=C\c1cc(-c2ccc([C@]3(CN4Cc5ccc(F)cc5C4=O)NC(=O)NC3=O)cc2)ccc1C
InChIInChI=1S/C29H24FN3O3/c1-3-4-5-20-14-21(7-6-18(20)2)19-8-11-23(12-9-19)29(27(35)31-28(36)32-29)17-33-16-22-10-13-24(30)15-25(22)26(33)34/h3-15H,1,16-17H2,2H3,(H2,31,32,35,36)/b5-4-/t29-/m0/s1
InChIKeyIBHXYKANHYFVSB-JDIDTKHOSA-N
XLogP4.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 143510278) is (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is C=C/C=C\c1cc(-c2ccc([C@]3(CN4Cc5ccc(F)cc5C4=O)NC(=O)NC3=O)cc2)ccc1C.
What is the InChIKey of (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is IBHXYKANHYFVSB-JDIDTKHOSA-N. The full InChI is InChI=1S/C29H24FN3O3/c1-3-4-5-20-14-21(7-6-18(20)2)19-8-11-23(12-9-19)29(27(35)31-28(36)32-29)17-33-16-22-10-13-24(30)15-25(22)26(33)34/h3-15H,1,16-17H2,2H3,(H2,31,32,35,36)/b5-4-/t29-/m0/s1.
What are the key properties of (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 481.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]phenyl]-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143510278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).