1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole

C21H21ClN2O3 — CID 154680857

IUPAC1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc([C@]2(Cn3ccnc3)OC[C@H](COCc3ccccc3)O2)cc1
InChIInChI=1S/C21H21ClN2O3/c22-19-8-6-18(7-9-19)21(15-24-11-10-23-16-24)26-14-20(27-21)13-25-12-17-4-2-1-3-5-17/h1-11,16,20H,12-15H2/t20-,21+/m0/s1
InChIKeyBAMAINIKGCKKOA-LEWJYISDSA-N
MW384.86 g/mol
LogP4.02
Rot. Bonds7

About 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 154680857) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID154680857
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc([C@]2(Cn3ccnc3)OC[C@H](COCc3ccccc3)O2)cc1
InChIInChI=1S/C21H21ClN2O3/c22-19-8-6-18(7-9-19)21(15-24-11-10-23-16-24)26-14-20(27-21)13-25-12-17-4-2-1-3-5-17/h1-11,16,20H,12-15H2/t20-,21+/m0/s1
InChIKeyBAMAINIKGCKKOA-LEWJYISDSA-N
XLogP4.02
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 13263560
1-[4-[[2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]ethanone
CID 21318640
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
1-[[2-[4-(3,4-dichlorophenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54377201
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 21152259
1-[2-[[2-(3-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
CID 23335436
[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone
CID 54492013
[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methanol
CID 13480565
[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88794252
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54216423
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole (CID 154680857) is 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole is Clc1ccc([C@]2(Cn3ccnc3)OC[C@H](COCc3ccccc3)O2)cc1.
What is the InChIKey of 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is BAMAINIKGCKKOA-LEWJYISDSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-19-8-6-18(7-9-19)21(15-24-11-10-23-16-24)26-14-20(27-21)13-25-12-17-4-2-1-3-5-17/h1-11,16,20H,12-15H2/t20-,21+/m0/s1.
What are the key properties of 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 384.86 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 154680857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).