4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile

C27H24N4O2 — CID 158539471

IUPAC4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(C#N)cc3)C(C)(CC)C2(O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H24N4O2/c1-5-26(3)27(33,21-8-6-7-19(2)17-21)31(24-15-11-22(29-4)12-16-24)25(32)30(26)23-13-9-20(18-28)10-14-23/h6-17,33H,5H2,1-3H3
InChIKeyGUVRLZATTDQGOU-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.88
Rot. Bonds4

About 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile

4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile (PubChem CID 158539471) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile
PubChem CID158539471
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(C#N)cc3)C(C)(CC)C2(O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H24N4O2/c1-5-26(3)27(33,21-8-6-7-19(2)17-21)31(24-15-11-22(29-4)12-16-24)25(32)30(26)23-13-9-20(18-28)10-14-23/h6-17,33H,5H2,1-3H3
InChIKeyGUVRLZATTDQGOU-UHFFFAOYSA-N
XLogP5.88
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile
CID 158439238
(4S,5R)-1,3-bis(4-chlorophenyl)-4-hydroxy-5-(methoxymethyl)-5-methyl-4-(3-methylphenyl)imidazolidin-2-one;(4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-5-(methoxymethyl)-5-methyl-4-(3-methylphenyl)imidazolidin-2-one;(4S,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-5-(methoxymethyl)-5-methyl-4-(3-methylphenyl)imidazolidin-2-one
CID 160774429
4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one
CID 158972317
3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile
CID 145417220
(4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one
CID 157224478
1-bromo-3-isocyanobenzene;2-(4-cyanoanilino)-2-methylpropanoic acid;4-[5,5-dimethyl-3-(4-methylphenyl)-2,4-dioxoimidazolidin-1-yl]benzonitrile;4-[4-hydroxy-4-(3-isocyanophenyl)-5,5-dimethyl-3-(4-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile;1-iodo-4-isocyanobenzene;1-isocyanato-4-methylbenzene;methyl 2-amino-2-methylpropanoate;methyl 2-(4-cyanoanilino)-2-methylpropanoate;hydrochloride
CID 161421444
CID 59711145
CID 59711145
4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one
CID 138627404
3-[1-[(3R)-3-chloropentan-2-yl]-3-(4-chlorophenyl)-5-cyclopropyl-4-hydroxy-2-oxoimidazolidin-4-yl]benzonitrile
CID 163880230
4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile
CID 161129208

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile?
The IUPAC name of 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile (CID 158539471) is 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile is [C-]#[N+]c1ccc(N2C(=O)N(c3ccc(C#N)cc3)C(C)(CC)C2(O)c2cccc(C)c2)cc1.
What is the InChIKey of 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile?
The InChIKey is GUVRLZATTDQGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-5-26(3)27(33,21-8-6-7-19(2)17-21)31(24-15-11-22(29-4)12-16-24)25(32)30(26)23-13-9-20(18-28)10-14-23/h6-17,33H,5H2,1-3H3.
What are the key properties of 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile?
4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 158539471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).