(3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate

C26H21ClN2O4 — CID 510066

IUPAC(3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)[C@@H]1CO[C@](Cn2ccnc2)(c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C26H21ClN2O4/c27-22-7-4-8-23(15-22)32-25(30)24-16-31-26(33-24,17-29-14-13-28-18-29)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,18,24H,16-17H2/t24-,26-/m0/s1
InChIKeyQQFXKXSRVFMIFG-AHWVRZQESA-N
MW460.92 g/mol
LogP5.08
Rot. Bonds6

About (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate

(3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 510066) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate
PubChem CID510066
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name(3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)[C@@H]1CO[C@](Cn2ccnc2)(c2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C26H21ClN2O4/c27-22-7-4-8-23(15-22)32-25(30)24-16-31-26(33-24,17-29-14-13-28-18-29)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,18,24H,16-17H2/t24-,26-/m0/s1
InChIKeyQQFXKXSRVFMIFG-AHWVRZQESA-N
XLogP5.08
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 154680857
1-[4-[[2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]ethanone
CID 21318640
1-[[1-(4-chlorophenyl)-2-(4-phenylphenyl)cyclopropyl]methyl]imidazole
CID 13326948
1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70592067
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
1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54079230
[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methanol
CID 13480565
1-[[2-[4-(4-chloro-2-methylphenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 19737428
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70589282

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate (CID 510066) is (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate is O=C(Oc1cccc(Cl)c1)[C@@H]1CO[C@](Cn2ccnc2)(c2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is QQFXKXSRVFMIFG-AHWVRZQESA-N. The full InChI is InChI=1S/C26H21ClN2O4/c27-22-7-4-8-23(15-22)32-25(30)24-16-31-26(33-24,17-29-14-13-28-18-29)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,18,24H,16-17H2/t24-,26-/m0/s1.
What are the key properties of (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate?
(3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 460.92 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) (2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-phenylphenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 510066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).