2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole

C22H19N3O — CID 20578655

IUPAC2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole
SMILES[C-]#[N+]c1cn2c(C)c(-c3ccc(OCC)cc3)[nH]c2c1-c1ccccc1
InChIInChI=1S/C22H19N3O/c1-4-26-18-12-10-17(11-13-18)21-15(2)25-14-19(23-3)20(22(25)24-21)16-8-6-5-7-9-16/h5-14,24H,4H2,1-2H3
InChIKeyUWGWNFKPTWAPEE-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.86
Rot. Bonds4

About 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole

2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole (PubChem CID 20578655) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole
PubChem CID20578655
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole
SMILES[C-]#[N+]c1cn2c(C)c(-c3ccc(OCC)cc3)[nH]c2c1-c1ccccc1
InChIInChI=1S/C22H19N3O/c1-4-26-18-12-10-17(11-13-18)21-15(2)25-14-19(23-3)20(22(25)24-21)16-8-6-5-7-9-16/h5-14,24H,4H2,1-2H3
InChIKeyUWGWNFKPTWAPEE-UHFFFAOYSA-N
XLogP5.86
TPSA33.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-isocyano-3-methyl-2-(4-methylphenyl)-7-phenyl-1H-pyrrolo[1,2-a]imidazole
CID 58880603
2-(4-ethoxyphenyl)-8-(4-phenylphenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23765467
5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione
CID 4126193
5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide
CID 45046253
1-ethoxy-4-phenylbenzene;phenol
CID 174652155
ethoxybenzene;molecular iodine
CID 67763605
9-(4-ethoxyphenyl)acridine
CID 18966036
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
2-(4-ethoxyphenyl)-6-phenylthiopyrylium
CID 154276267
4-ethoxy-1-iodo-2-phenylbenzene
CID 156900261
ethoxybenzene chloride
CID 21193593
6-(4-ethoxyphenyl)-2-(4-phenylphenyl)-1H-imidazo[1,2-a]pyrimidine-5-thione
CID 23935817

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole?
The IUPAC name of 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole (CID 20578655) is 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole?
The canonical SMILES for 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole is [C-]#[N+]c1cn2c(C)c(-c3ccc(OCC)cc3)[nH]c2c1-c1ccccc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole?
The InChIKey is UWGWNFKPTWAPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-4-26-18-12-10-17(11-13-18)21-15(2)25-14-19(23-3)20(22(25)24-21)16-8-6-5-7-9-16/h5-14,24H,4H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole?
2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole has a molecular weight of 341.41 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6-isocyano-3-methyl-7-phenyl-1H-pyrrolo[1,2-a]imidazole is sourced from PubChem (CID 20578655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).