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

C28H30Cl2N2O2 — CID 58894258

IUPAC2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol
SMILESCCOc1cc(C(C)(C)O)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1
InChIInChI=1S/C28H30Cl2N2O2/c1-6-34-24-17-20(26(2,3)33)11-16-23(24)25-31-27(4,18-7-12-21(29)13-8-18)28(5,32-25)19-9-14-22(30)15-10-19/h7-17,33H,6H2,1-5H3,(H,31,32)/t27-,28+
InChIKeyOTJYIJYWXGNATM-HNRBIFIRSA-N
MW497.47 g/mol
LogP6.80
Rot. Bonds6

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

2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol (PubChem CID 58894258) has the molecular formula C28H30Cl2N2O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol
PubChem CID58894258
Molecular FormulaC28H30Cl2N2O2
Molecular Weight497.47 g/mol
Exact Mass496.17
IUPAC Name2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol
SMILESCCOc1cc(C(C)(C)O)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1
InChIInChI=1S/C28H30Cl2N2O2/c1-6-34-24-17-20(26(2,3)33)11-16-23(24)25-31-27(4,18-7-12-21(29)13-8-18)28(5,32-25)19-9-14-22(30)15-10-19/h7-17,33H,6H2,1-5H3,(H,31,32)/t27-,28+
InChIKeyOTJYIJYWXGNATM-HNRBIFIRSA-N
XLogP6.80
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxybenzonitrile
CID 91869338
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-N-tert-butyl-2-chloro-4-ethoxybenzenesulfonamide
CID 58894217
4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride
CID 73408763
2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-ethyl-1,4-dihydroimidazole
CID 68684406
4,5-bis(4-chlorophenyl)-2-(4-chloro-2-propoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethyl-1H-imidazole
CID 90170336
5-[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-2,4-dimethoxypyrimidine
CID 68752347
[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfinylpropyl)piperazin-1-yl]methanone
CID 70947898
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 139445339
2-(3-chloro-4-ethoxyphenyl)propan-2-ol
CID 116963403
(4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4-(4-chlorophenyl)-4,5-dimethyl-1H-imidazole
CID 71190164
3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide
CID 175709693
1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid
CID 142761305

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol?
The IUPAC name of 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol (CID 58894258) is 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol?
The canonical SMILES for 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol is CCOc1cc(C(C)(C)O)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol?
The InChIKey is OTJYIJYWXGNATM-HNRBIFIRSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2/c1-6-34-24-17-20(26(2,3)33)11-16-23(24)25-31-27(4,18-7-12-21(29)13-8-18)28(5,32-25)19-9-14-22(30)15-10-19/h7-17,33H,6H2,1-5H3,(H,31,32)/t27-,28+.
What are the key properties of 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol?
2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol has a molecular weight of 497.47 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-1H-imidazol-2-yl]-3-ethoxyphenyl]propan-2-ol is sourced from PubChem (CID 58894258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).