1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole

C16H14Cl2N2O3 — CID 3062617

IUPAC1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC[C@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
InChIInChI=1S/C16H14Cl2N2O3/c1-10-7-21-16(23-10,8-20-3-2-19-9-20)14-5-11-4-12(17)6-13(18)15(11)22-14/h2-6,9-10H,7-8H2,1H3/t10-,16+/m0/s1
InChIKeyVWKBREMZKXCAND-MGPLVRAMSA-N
MW353.21 g/mol
LogP4.22
Rot. Bonds3

About 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 3062617) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID3062617
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC[C@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
InChIInChI=1S/C16H14Cl2N2O3/c1-10-7-21-16(23-10,8-20-3-2-19-9-20)14-5-11-4-12(17)6-13(18)15(11)22-14/h2-6,9-10H,7-8H2,1H3/t10-,16+/m0/s1
InChIKeyVWKBREMZKXCAND-MGPLVRAMSA-N
XLogP4.22
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(5,7-dimethoxy-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971841
[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 11971792
1-[[2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]imidazole
CID 11971832
1-[[2-(1-benzofuran-2-yl)-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971831
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
1-[[2-(1-benzofuran-2-yl)-4-(propoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 11971830
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 88659366
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole (CID 3062617) is 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole is C[C@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1.
What is the InChIKey of 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is VWKBREMZKXCAND-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-10-7-21-16(23-10,8-20-3-2-19-9-20)14-5-11-4-12(17)6-13(18)15(11)22-14/h2-6,9-10H,7-8H2,1H3/t10-,16+/m0/s1.
What are the key properties of 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 353.21 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 3062617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).