1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

C23H25ClN2O4 — CID 44565541

IUPAC1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C23H25ClN2O4/c1-27-20-6-8-21(9-7-20)28-14-22-15-29-23(30-22,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18/h2-9,12-13,17,22H,10-11,14-16H2,1H3/t22-,23-/m1/s1
InChIKeyYWHCXXIGBFLRAI-DHIUTWEWSA-N
MW428.92 g/mol
LogP4.37
Rot. Bonds9

About 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 44565541) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID44565541
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C23H25ClN2O4/c1-27-20-6-8-21(9-7-20)28-14-22-15-29-23(30-22,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18/h2-9,12-13,17,22H,10-11,14-16H2,1H3/t22-,23-/m1/s1
InChIKeyYWHCXXIGBFLRAI-DHIUTWEWSA-N
XLogP4.37
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 44565541) is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is COc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.
What is the InChIKey of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is YWHCXXIGBFLRAI-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-27-20-6-8-21(9-7-20)28-14-22-15-29-23(30-22,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18/h2-9,12-13,17,22H,10-11,14-16H2,1H3/t22-,23-/m1/s1.
What are the key properties of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 428.92 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 44565541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).