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

C18H22N2O5 — CID 2923510

IUPAC1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid
SMILESC=CCc1cc(C)ccc1OCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2O.C2H2O4/c1-3-5-15-12-14(2)6-7-16(15)19-11-4-9-18-10-8-17-13-18;3-1(4)2(5)6/h3,6-8,10,12-13H,1,4-5,9,11H2,2H3;(H,3,4)(H,5,6)
InChIKeyKIFFIUXDPAUYJT-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.54
Rot. Bonds7

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

1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid (PubChem CID 2923510) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid
PubChem CID2923510
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid
SMILESC=CCc1cc(C)ccc1OCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2O.C2H2O4/c1-3-5-15-12-14(2)6-7-16(15)19-11-4-9-18-10-8-17-13-18;3-1(4)2(5)6/h3,6-8,10,12-13H,1,4-5,9,11H2,2H3;(H,3,4)(H,5,6)
InChIKeyKIFFIUXDPAUYJT-UHFFFAOYSA-N
XLogP2.54
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid?
The IUPAC name of 1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid (CID 2923510) is 1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid?
The canonical SMILES for 1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid is C=CCc1cc(C)ccc1OCCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid?
The InChIKey is KIFFIUXDPAUYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O.C2H2O4/c1-3-5-15-12-14(2)6-7-16(15)19-11-4-9-18-10-8-17-13-18;3-1(4)2(5)6/h3,6-8,10,12-13H,1,4-5,9,11H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid?
1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid has a molecular weight of 346.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-2-prop-2-enylphenoxy)propyl]imidazole;oxalic acid is sourced from PubChem (CID 2923510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).