2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde

C28H28Cl2N2O2 — CID 174981629

IUPAC2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde
SMILESCCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C=O
InChIInChI=1S/C28H28Cl2N2O2/c1-5-34-24-16-20(28(2,3)4)10-15-23(24)27-31-25(18-6-11-21(29)12-7-18)26(32(27)17-33)19-8-13-22(30)14-9-19/h6-17,25-26H,5H2,1-4H3
InChIKeyQFCAZZRIMKCNEX-UHFFFAOYSA-N
MW495.45 g/mol
LogP7.39
Rot. Bonds6

About 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde

2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde (PubChem CID 174981629) has the molecular formula C28H28Cl2N2O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde.

Molecular Properties

Compound Name2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde
PubChem CID174981629
Molecular FormulaC28H28Cl2N2O2
Molecular Weight495.45 g/mol
Exact Mass494.15
IUPAC Name2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde
SMILESCCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C=O
InChIInChI=1S/C28H28Cl2N2O2/c1-5-34-24-16-20(28(2,3)4)10-15-23(24)27-31-25(18-6-11-21(29)12-7-18)26(32(27)17-33)19-8-13-22(30)14-9-19/h6-17,25-26H,5H2,1-4H3
InChIKeyQFCAZZRIMKCNEX-UHFFFAOYSA-N
XLogP7.39
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride
CID 87236419
1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 11707473
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 11721745
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride
CID 11556630
4,5-bis(4-chlorophenyl)-2-[2-(2-methylbutoxy)phenyl]-4,5-dihydroimidazole-1-carbaldehyde
CID 87712246
(4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl chloride
CID 86761342
1-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-2-chloroethanone
CID 86595529
4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carboxylic acid;2-(methylamino)acetonitrile
CID 162622074
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone;methane;hydrochloride
CID 158084585
methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate
CID 162371540
[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]-[4-(bromomethyl)piperidin-1-yl]methanone
CID 86595530
4-[2-[[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]sulfonyl]ethyl]morpholine
CID 11215959

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde?
The IUPAC name of 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde (CID 174981629) is 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde.
What is the SMILES notation for 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde?
The canonical SMILES for 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde is CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C=O.
What is the InChIKey of 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde?
The InChIKey is QFCAZZRIMKCNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O2/c1-5-34-24-16-20(28(2,3)4)10-15-23(24)27-31-25(18-6-11-21(29)12-7-18)26(32(27)17-33)19-8-13-22(30)14-9-19/h6-17,25-26H,5H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde?
2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde has a molecular weight of 495.45 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbaldehyde is sourced from PubChem (CID 174981629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).