Imidazole-dioxolane, 29

C23H22ClN3O3 — CID 44565545

IUPAC4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile
SMILESC1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=C(C=C4)C#N
InChIInChI=1S/C23H22ClN3O3/c24-20-5-1-18(2-6-20)9-10-23(16-27-12-11-26-17-27)29-15-22(30-23)14-28-21-7-3-19(13-25)4-8-21/h1-8,11-12,17,22H,9-10,14-16H2/t22-,23-/m1/s1
InChIKeyRGJNTVPHUAKXGQ-DHIUTWEWSA-N
MW423.90 g/mol
LogP3.80
Rot. Bonds8

About Imidazole-dioxolane, 29

Imidazole-dioxolane, 29 (PubChem CID 44565545) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound NameImidazole-dioxolane, 29
PubChem CID44565545
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile
SMILESC1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=C(C=C4)C#N
InChIInChI=1S/C23H22ClN3O3/c24-20-5-1-18(2-6-20)9-10-23(16-27-12-11-26-17-27)29-15-22(30-23)14-28-21-7-3-19(13-25)4-8-21/h1-8,11-12,17,22H,9-10,14-16H2/t22-,23-/m1/s1
InChIKeyRGJNTVPHUAKXGQ-DHIUTWEWSA-N
XLogP3.80
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity583

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.80
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, 26
CID 13104852
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 Imidazole-dioxolane, 29?
The IUPAC name of Imidazole-dioxolane, 29 (CID 44565545) is 4-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile.
What is the SMILES notation for Imidazole-dioxolane, 29?
The canonical SMILES for Imidazole-dioxolane, 29 is C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=C(C=C4)C#N.
What is the InChIKey of Imidazole-dioxolane, 29?
The InChIKey is RGJNTVPHUAKXGQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c24-20-5-1-18(2-6-20)9-10-23(16-27-12-11-26-17-27)29-15-22(30-23)14-28-21-7-3-19(13-25)4-8-21/h1-8,11-12,17,22H,9-10,14-16H2/t22-,23-/m1/s1.
What are the key properties of Imidazole-dioxolane, 29?
Imidazole-dioxolane, 29 has a molecular weight of 423.90 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Imidazole-dioxolane, 29 is sourced from PubChem (CID 44565545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).