4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile

C26H23Cl2N3O — CID 91869338

IUPAC4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1
InChIInChI=1S/C26H23Cl2N3O/c1-4-32-23-15-17(16-29)5-14-22(23)24-30-25(2,18-6-10-20(27)11-7-18)26(3,31-24)19-8-12-21(28)13-9-19/h5-15H,4H2,1-3H3,(H,30,31)/t25-,26+
InChIKeyBCZQQYJFGHAYHP-WMPKNSHKSA-N
MW464.40 g/mol
LogP6.44
Rot. Bonds5

About 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile

4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile (PubChem CID 91869338) has the molecular formula C26H23Cl2N3O and a molecular weight of 464.40 g/mol. Its IUPAC name is 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile
PubChem CID91869338
Molecular FormulaC26H23Cl2N3O
Molecular Weight464.40 g/mol
Exact Mass463.12
IUPAC Name4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1
InChIInChI=1S/C26H23Cl2N3O/c1-4-32-23-15-17(16-29)5-14-22(23)24-30-25(2,18-6-10-20(27)11-7-18)26(3,31-24)19-8-12-21(28)13-9-19/h5-15H,4H2,1-3H3,(H,30,31)/t25-,26+
InChIKeyBCZQQYJFGHAYHP-WMPKNSHKSA-N
XLogP6.44
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol
CID 58894258
2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-ethyl-1,4-dihydroimidazole
CID 68684406
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
CID 8799991
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
CID 116521824
2-[5-(4-chloro-2-ethoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carbonitrile
CID 90407299
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2089145
4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride
CID 73408763
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
4-cyano-2-ethoxybenzenesulfonyl chloride
CID 151954691
4-ethoxy-3-sulfanylbenzonitrile
CID 91874360
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-(aminomethyl)-3-ethoxybenzonitrile;hydrochloride
CID 22476066

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile?
The IUPAC name of 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile (CID 91869338) is 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1.
What is the InChIKey of 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile?
The InChIKey is BCZQQYJFGHAYHP-WMPKNSHKSA-N. The full InChI is InChI=1S/C26H23Cl2N3O/c1-4-32-23-15-17(16-29)5-14-22(23)24-30-25(2,18-6-10-20(27)11-7-18)26(3,31-24)19-8-12-21(28)13-9-19/h5-15H,4H2,1-3H3,(H,30,31)/t25-,26+.
What are the key properties of 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile?
4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile has a molecular weight of 464.40 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile is sourced from PubChem (CID 91869338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).