2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole

C21H21ClN2O3 — CID 19737404

IUPAC2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole
SMILESCCC1COC(Cc2ncc[nH]2)(c2ccc(Oc3cccc(Cl)c3)cc2)O1
InChIInChI=1S/C21H21ClN2O3/c1-2-17-14-25-21(27-17,13-20-23-10-11-24-20)15-6-8-18(9-7-15)26-19-5-3-4-16(22)12-19/h3-12,17H,2,13-14H2,1H3,(H,23,24)
InChIKeyITTPRHJUWOKCNF-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.08
Rot. Bonds6

About 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole

2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole (PubChem CID 19737404) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole
PubChem CID19737404
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole
SMILESCCC1COC(Cc2ncc[nH]2)(c2ccc(Oc3cccc(Cl)c3)cc2)O1
InChIInChI=1S/C21H21ClN2O3/c1-2-17-14-25-21(27-17,13-20-23-10-11-24-20)15-6-8-18(9-7-15)26-19-5-3-4-16(22)12-19/h3-12,17H,2,13-14H2,1H3,(H,23,24)
InChIKeyITTPRHJUWOKCNF-UHFFFAOYSA-N
XLogP5.08
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane
CID 19737408
5-[[4-ethyl-2-(4-phenoxyphenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
CID 67856595
[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 15314297
[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88665031
4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 70098454
N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide
CID 70539497
4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one
CID 54072616
1-[[2-[4-(3,4-dichlorophenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54377201
5-[[4-methyl-2-(4-phenoxyphenyl)-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole
CID 67855929
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54075207
2,4-diethyl-2-phenyl-1,3-dioxolane
CID 56633711
3-[4-(3-chlorophenoxy)phenyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 138008181

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole?
The IUPAC name of 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole (CID 19737404) is 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole.
What is the SMILES notation for 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole?
The canonical SMILES for 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole is CCC1COC(Cc2ncc[nH]2)(c2ccc(Oc3cccc(Cl)c3)cc2)O1.
What is the InChIKey of 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole?
The InChIKey is ITTPRHJUWOKCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-2-17-14-25-21(27-17,13-20-23-10-11-24-20)15-6-8-18(9-7-15)26-19-5-3-4-16(22)12-19/h3-12,17H,2,13-14H2,1H3,(H,23,24).
What are the key properties of 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole?
2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole has a molecular weight of 384.86 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole is sourced from PubChem (CID 19737404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).