1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid

C17H19ClN2O5 — CID 2923700

IUPAC1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C15H17ClN2O.C2H2O4/c1-2-4-13-11-14(16)5-6-15(13)19-10-3-8-18-9-7-17-12-18;3-1(4)2(5)6/h2,5-7,9,11-12H,1,3-4,8,10H2;(H,3,4)(H,5,6)
InChIKeyWNGZQUJBEYKYEZ-UHFFFAOYSA-N
MW366.80 g/mol
LogP2.89
Rot. Bonds7

About 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid

1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid (PubChem CID 2923700) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid
PubChem CID2923700
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C15H17ClN2O.C2H2O4/c1-2-4-13-11-14(16)5-6-15(13)19-10-3-8-18-9-7-17-12-18;3-1(4)2(5)6/h2,5-7,9,11-12H,1,3-4,8,10H2;(H,3,4)(H,5,6)
InChIKeyWNGZQUJBEYKYEZ-UHFFFAOYSA-N
XLogP2.89
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(3-imidazol-1-ylpropyl)propanamide
CID 3310979
1-[2-(2-allyl-4-chlorophenoxy)ethyl]-1H-imidazole oxalate
CID 2923479
1-[3-(2-allyl-4-methylphenoxy)propyl]-1H-imidazole oxalate
CID 2923510
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-imidazole oxalate
CID 2935814
4-(4-chloro-2-methylphenoxy)-N-[3-(1H-imidazol-1-yl)propyl]butanamide
CID 3148047
1-[3-(2-bromo-4-chlorophenoxy)propyl]-1H-imidazole oxalate
CID 2922741
1-[3-(3-ethylphenoxy)propyl]-1H-imidazole oxalate
CID 2922791
1-[3-(2-tert-butyl-5-methylphenoxy)propyl]-1H-imidazole oxalate
CID 2923192
1-{2-[2-(2-allyl-4-methylphenoxy)ethoxy]ethyl}-1H-imidazole oxalate
CID 2923617
1-[2-(3,4-dichlorophenoxy)ethyl]-1H-imidazole oxalate
CID 2923973
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]-1H-imidazole oxalate
CID 2924025
1-[4-(2,4-dimethylphenoxy)butyl]-2-methyl-1H-imidazole oxalate
CID 2936160

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid?
The IUPAC name of 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid (CID 2923700) is 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid?
The canonical SMILES for 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid is C=CCc1cc(Cl)ccc1OCCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid?
The InChIKey is WNGZQUJBEYKYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O.C2H2O4/c1-2-4-13-11-14(16)5-6-15(13)19-10-3-8-18-9-7-17-12-18;3-1(4)2(5)6/h2,5-7,9,11-12H,1,3-4,8,10H2;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid?
1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid has a molecular weight of 366.80 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid is sourced from PubChem (CID 2923700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).