1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C29H29FN2O2S — CID 20508103

IUPAC1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(-c2ccc(SCC3COC(CCc4ccc(F)cc4)(Cn4ccnc4)O3)cc2)cc1
InChIInChI=1S/C29H29FN2O2S/c1-22-2-6-24(7-3-22)25-8-12-28(13-9-25)35-19-27-18-33-29(34-27,20-32-17-16-31-21-32)15-14-23-4-10-26(30)11-5-23/h2-13,16-17,21,27H,14-15,18-20H2,1H3
InChIKeyNMODBLSPTRBQNX-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.53
Rot. Bonds9

About 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20508103) has the molecular formula C29H29FN2O2S and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20508103
Molecular FormulaC29H29FN2O2S
Molecular Weight488.63 g/mol
Exact Mass488.19
IUPAC Name1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(-c2ccc(SCC3COC(CCc4ccc(F)cc4)(Cn4ccnc4)O3)cc2)cc1
InChIInChI=1S/C29H29FN2O2S/c1-22-2-6-24(7-3-22)25-8-12-28(13-9-25)35-19-27-18-33-29(34-27,20-32-17-16-31-21-32)15-14-23-4-10-26(30)11-5-23/h2-13,16-17,21,27H,14-15,18-20H2,1H3
InChIKeyNMODBLSPTRBQNX-UHFFFAOYSA-N
XLogP6.53
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507808
1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507891
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(2,4,6-trimethylphenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508029
1-[[4-[(3-methoxyphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508149
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70532425
1-[[2-[2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547859
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 13104890
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25142802
N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide
CID 19813097

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20508103) is 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole is Cc1ccc(-c2ccc(SCC3COC(CCc4ccc(F)cc4)(Cn4ccnc4)O3)cc2)cc1.
What is the InChIKey of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is NMODBLSPTRBQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O2S/c1-22-2-6-24(7-3-22)25-8-12-28(13-9-25)35-19-27-18-33-29(34-27,20-32-17-16-31-21-32)15-14-23-4-10-26(30)11-5-23/h2-13,16-17,21,27H,14-15,18-20H2,1H3.
What are the key properties of 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 488.63 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20508103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).