1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid

C16H17ClN2O5 — CID 2923479

IUPAC1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C14H15ClN2O.C2H2O4/c1-2-3-12-10-13(15)4-5-14(12)18-9-8-17-7-6-16-11-17;3-1(4)2(5)6/h2,4-7,10-11H,1,3,8-9H2;(H,3,4)(H,5,6)
InChIKeyZCJVCLWYHQDCAQ-UHFFFAOYSA-N
MW352.77 g/mol
LogP2.50
Rot. Bonds6

About 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid

1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid (PubChem CID 2923479) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid
PubChem CID2923479
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C14H15ClN2O.C2H2O4/c1-2-3-12-10-13(15)4-5-14(12)18-9-8-17-7-6-16-11-17;3-1(4)2(5)6/h2,4-7,10-11H,1,3,8-9H2;(H,3,4)(H,5,6)
InChIKeyZCJVCLWYHQDCAQ-UHFFFAOYSA-N
XLogP2.50
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid?
The IUPAC name of 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid (CID 2923479) is 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid?
The canonical SMILES for 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid is C=CCc1cc(Cl)ccc1OCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid?
The InChIKey is ZCJVCLWYHQDCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O.C2H2O4/c1-2-3-12-10-13(15)4-5-14(12)18-9-8-17-7-6-16-11-17;3-1(4)2(5)6/h2,4-7,10-11H,1,3,8-9H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid?
1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid has a molecular weight of 352.77 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]imidazole;oxalic acid is sourced from PubChem (CID 2923479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).