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

C28H27ClN2O3 — CID 13104852

IUPAC1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)cc1
InChIInChI=1S/C28H27ClN2O3/c29-25-10-6-22(7-11-25)14-15-28(20-31-17-16-30-21-31)33-19-27(34-28)18-32-26-12-8-24(9-13-26)23-4-2-1-3-5-23/h1-13,16-17,21,27H,14-15,18-20H2/t27-,28-/m1/s1
InChIKeyQBPWUUFVVAIYKZ-VSGBNLITSA-N
MW474.99 g/mol
LogP6.03
Rot. Bonds9

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

1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 13104852) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID13104852
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)cc1
InChIInChI=1S/C28H27ClN2O3/c29-25-10-6-22(7-11-25)14-15-28(20-31-17-16-30-21-31)33-19-27(34-28)18-32-26-12-8-24(9-13-26)23-4-2-1-3-5-23/h1-13,16-17,21,27H,14-15,18-20H2/t27-,28-/m1/s1
InChIKeyQBPWUUFVVAIYKZ-VSGBNLITSA-N
XLogP6.03
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Imidazole-dioxolane, 11
CID 44410531
Imidazole-dioxolane, 23
CID 44565516
Imidazole-dioxolane, 25
CID 44565520
Imidazole-dioxolane, 29
CID 44565545
Imidazole-dioxolane, 20
CID 44410448
Imidazole-dioxolane, 21
CID 44410605
Imidazole-dioxolane, 24
CID 44565518
Imidazole-dioxolane, 27
CID 44565541
Imidazole-dioxolane, 28
CID 44565543
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 44565444
4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenol;hydrochloride
CID 44565496
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 44565515

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 13104852) is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)cc1.
What is the InChIKey of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is QBPWUUFVVAIYKZ-VSGBNLITSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c29-25-10-6-22(7-11-25)14-15-28(20-31-17-16-30-21-31)33-19-27(34-28)18-32-26-12-8-24(9-13-26)23-4-2-1-3-5-23/h1-13,16-17,21,27H,14-15,18-20H2/t27-,28-/m1/s1.
What are the key properties of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 474.99 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 13104852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).