3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile

C26H26ClN3O2 — CID 145417220

IUPAC3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile
SMILESCCC1(C)N(c2ccc(C)cc2)C(=O)N(c2ccc(Cl)cc2)C1(O)C1=CCCC(C#N)=C1
InChIInChI=1S/C26H26ClN3O2/c1-4-25(3)26(32,20-7-5-6-19(16-20)17-28)30(23-14-10-21(27)11-15-23)24(31)29(25)22-12-8-18(2)9-13-22/h7-16,32H,4-6H2,1-3H3
InChIKeyBVUMMWQICHVUJH-UHFFFAOYSA-N
MW447.97 g/mol
LogP6.12
Rot. Bonds4

About 3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile

3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 145417220) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile
PubChem CID145417220
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile
SMILESCCC1(C)N(c2ccc(C)cc2)C(=O)N(c2ccc(Cl)cc2)C1(O)C1=CCCC(C#N)=C1
InChIInChI=1S/C26H26ClN3O2/c1-4-25(3)26(32,20-7-5-6-19(16-20)17-28)30(23-14-10-21(27)11-15-23)24(31)29(25)22-12-8-18(2)9-13-22/h7-16,32H,4-6H2,1-3H3
InChIKeyBVUMMWQICHVUJH-UHFFFAOYSA-N
XLogP6.12
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 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) is 3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile is CCC1(C)N(c2ccc(C)cc2)C(=O)N(c2ccc(Cl)cc2)C1(O)C1=CCCC(C#N)=C1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is BVUMMWQICHVUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-4-25(3)26(32,20-7-5-6-19(16-20)17-28)30(23-14-10-21(27)11-15-23)24(31)29(25)22-12-8-18(2)9-13-22/h7-16,32H,4-6H2,1-3H3.
What are the key properties of 3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile?
3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 447.97 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-5-ethyl-4-hydroxy-5-methyl-1-(4-methylphenyl)-2-oxoimidazolidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 145417220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).