tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate

C26H30Cl2N2O4S — CID 10437213

IUPACtert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate
SMILESCC(O)(CC(=O)OC(C)(C)C)CC(O)CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C26H30Cl2N2O4S/c1-25(2,3)34-21(32)14-26(4,33)13-20(31)15-35-24-29-22(16-5-9-18(27)10-6-16)23(30-24)17-7-11-19(28)12-8-17/h5-12,20,31,33H,13-15H2,1-4H3,(H,29,30)
InChIKeyNBXPHAJLSVOZCP-UHFFFAOYSA-N
MW537.51 g/mol
LogP6.38
Rot. Bonds9

About tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate

tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate (PubChem CID 10437213) has the molecular formula C26H30Cl2N2O4S and a molecular weight of 537.51 g/mol. Its IUPAC name is tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate.

Molecular Properties

Compound Nametert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate
PubChem CID10437213
Molecular FormulaC26H30Cl2N2O4S
Molecular Weight537.51 g/mol
Exact Mass536.13
IUPAC Nametert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate
SMILESCC(O)(CC(=O)OC(C)(C)C)CC(O)CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C26H30Cl2N2O4S/c1-25(2,3)34-21(32)14-26(4,33)13-20(31)15-35-24-29-22(16-5-9-18(27)10-6-16)23(30-24)17-7-11-19(28)12-8-17/h5-12,20,31,33H,13-15H2,1-4H3,(H,29,30)
InChIKeyNBXPHAJLSVOZCP-UHFFFAOYSA-N
XLogP6.38
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
The IUPAC name of tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate (CID 10437213) is tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate.
What is the SMILES notation for tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
The canonical SMILES for tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate is CC(O)(CC(=O)OC(C)(C)C)CC(O)CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
The InChIKey is NBXPHAJLSVOZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4S/c1-25(2,3)34-21(32)14-26(4,33)13-20(31)15-35-24-29-22(16-5-9-18(27)10-6-16)23(30-24)17-7-11-19(28)12-8-17/h5-12,20,31,33H,13-15H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate?
tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate has a molecular weight of 537.51 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4,5-bis(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3,5-dihydroxy-3-methylhexanoate is sourced from PubChem (CID 10437213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).