2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile

C26H21N3O2 — CID 55512352

IUPAC2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2C(=O)NC3(CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C26H21N3O2/c27-16-22-7-3-4-8-23(22)20-11-9-18(10-12-20)17-29-24(30)26(28-25(29)31)14-13-19-5-1-2-6-21(19)15-26/h1-12H,13-15,17H2,(H,28,31)
InChIKeyWIWITPKTWUWWDL-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.20
Rot. Bonds3

About 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile

2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile (PubChem CID 55512352) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile
PubChem CID55512352
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2C(=O)NC3(CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C26H21N3O2/c27-16-22-7-3-4-8-23(22)20-11-9-18(10-12-20)17-29-24(30)26(28-25(29)31)14-13-19-5-1-2-6-21(19)15-26/h1-12H,13-15,17H2,(H,28,31)
InChIKeyWIWITPKTWUWWDL-UHFFFAOYSA-N
XLogP4.20
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile (CID 55512352) is 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CN2C(=O)NC3(CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile?
The InChIKey is WIWITPKTWUWWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c27-16-22-7-3-4-8-23(22)20-11-9-18(10-12-20)17-29-24(30)26(28-25(29)31)14-13-19-5-1-2-6-21(19)15-26/h1-12H,13-15,17H2,(H,28,31).
What are the key properties of 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile?
2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile has a molecular weight of 407.47 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 55512352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).