[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid

C16H16Cl2N2O7 — CID 123132413

IUPAC[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
SMILESO=C(O)C(=O)O.OCC1COC(Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C14H14Cl2N2O3.C2H2O4/c15-10-1-2-12(13(16)5-10)14(8-18-4-3-17-9-18)20-7-11(6-19)21-14;3-1(4)2(5)6/h1-5,9,11,19H,6-8H2;(H,3,4)(H,5,6)
InChIKeyCCRIZLZCAFWIAO-UHFFFAOYSA-N
MW419.22 g/mol
LogP1.61
Rot. Bonds4

About [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid

[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid (PubChem CID 123132413) has the molecular formula C16H16Cl2N2O7 and a molecular weight of 419.22 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
PubChem CID123132413
Molecular FormulaC16H16Cl2N2O7
Molecular Weight419.22 g/mol
Exact Mass418.03
IUPAC Name[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
SMILESO=C(O)C(=O)O.OCC1COC(Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C14H14Cl2N2O3.C2H2O4/c15-10-1-2-12(13(16)5-10)14(8-18-4-3-17-9-18)20-7-11(6-19)21-14;3-1(4)2(5)6/h1-5,9,11,19H,6-8H2;(H,3,4)(H,5,6)
InChIKeyCCRIZLZCAFWIAO-UHFFFAOYSA-N
XLogP1.61
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate
CID 70515925
[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 10827753
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70588683
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 21152259
N-[2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 12854786
1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone
CID 54320612
4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride
CID 70508334

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid (CID 123132413) is [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid is O=C(O)C(=O)O.OCC1COC(Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid?
The InChIKey is CCRIZLZCAFWIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3.C2H2O4/c15-10-1-2-12(13(16)5-10)14(8-18-4-3-17-9-18)20-7-11(6-19)21-14;3-1(4)2(5)6/h1-5,9,11,19H,6-8H2;(H,3,4)(H,5,6).
What are the key properties of [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid?
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid has a molecular weight of 419.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid is sourced from PubChem (CID 123132413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).