1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole

C17H16Cl2N2O3 — CID 3047814

IUPAC1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC#CCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2/t14-,17-/m1/s1
InChIKeySWKACZZMDOWWGU-RHSMWYFYSA-N
MW367.23 g/mol
LogP3.11
Rot. Bonds6

About 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 3047814) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID3047814
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Name1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC#CCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2/t14-,17-/m1/s1
InChIKeySWKACZZMDOWWGU-RHSMWYFYSA-N
XLogP3.11
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole (CID 3047814) is 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole is C#CCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is SWKACZZMDOWWGU-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2/t14-,17-/m1/s1.
What are the key properties of 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 367.23 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(prop-2-ynoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 3047814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).