ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate

C23H23Cl2N3O4 — CID 70515925

IUPACethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C23H23Cl2N3O4/c1-2-30-22(29)27-18-6-3-16(4-7-18)11-19-13-31-23(32-19,14-28-10-9-26-15-28)20-8-5-17(24)12-21(20)25/h3-10,12,15,19H,2,11,13-14H2,1H3,(H,27,29)/t19-,23-/m1/s1
InChIKeyASZAJXISJYCFBA-AUSIDOKSSA-N
MW476.36 g/mol
LogP5.27
Rot. Bonds7

About ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate

ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate (PubChem CID 70515925) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate
PubChem CID70515925
Molecular FormulaC23H23Cl2N3O4
Molecular Weight476.36 g/mol
Exact Mass475.11
IUPAC Nameethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C23H23Cl2N3O4/c1-2-30-22(29)27-18-6-3-16(4-7-18)11-19-13-31-23(32-19,14-28-10-9-26-15-28)20-8-5-17(24)12-21(20)25/h3-10,12,15,19H,2,11,13-14H2,1H3,(H,27,29)/t19-,23-/m1/s1
InChIKeyASZAJXISJYCFBA-AUSIDOKSSA-N
XLogP5.27
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[4-[[(2R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate
CID 162649282
methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate
CID 13368439
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate
CID 88771118
1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea
CID 12854690
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70588683
ethyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]-N-methylcarbamate
CID 13368413
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
N-[2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 12854786

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate (CID 70515925) is ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(C[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.
What is the InChIKey of ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate?
The InChIKey is ASZAJXISJYCFBA-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-2-30-22(29)27-18-6-3-16(4-7-18)11-19-13-31-23(32-19,14-28-10-9-26-15-28)20-8-5-17(24)12-21(20)25/h3-10,12,15,19H,2,11,13-14H2,1H3,(H,27,29)/t19-,23-/m1/s1.
What are the key properties of ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate?
ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate has a molecular weight of 476.36 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70515925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).