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

C18H22N2O5 — CID 2923042

IUPACoxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
SMILESC=CCc1ccccc1OCCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2O.C2H2O4/c1-2-7-15-8-3-4-9-16(15)19-13-6-5-11-18-12-10-17-14-18;3-1(4)2(5)6/h2-4,8-10,12,14H,1,5-7,11,13H2;(H,3,4)(H,5,6)
InChIKeySKYHXPCZBPXNPD-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.63
Rot. Bonds8

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

oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole (PubChem CID 2923042) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole.

Molecular Properties

Compound Nameoxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
PubChem CID2923042
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameoxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
SMILESC=CCc1ccccc1OCCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C16H20N2O.C2H2O4/c1-2-7-15-8-3-4-9-16(15)19-13-6-5-11-18-12-10-17-14-18;3-1(4)2(5)6/h2-4,8-10,12,14H,1,5-7,11,13H2;(H,3,4)(H,5,6)
InChIKeySKYHXPCZBPXNPD-UHFFFAOYSA-N
XLogP2.63
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.63
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

1-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]imidazole
CID 2923427
oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
CID 2843619
2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride
CID 75531575
1-[2-(2-chloro-6-prop-2-enylphenoxy)ethyl]imidazole
CID 2993147
4-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384911
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-prop-2-enylbenzamide
CID 21173424
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786
N-(3-imidazol-1-ylpropyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 51304793
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole?
The IUPAC name of oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole (CID 2923042) is oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole.
What is the SMILES notation for oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole?
The canonical SMILES for oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole is C=CCc1ccccc1OCCCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole?
The InChIKey is SKYHXPCZBPXNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O.C2H2O4/c1-2-7-15-8-3-4-9-16(15)19-13-6-5-11-18-12-10-17-14-18;3-1(4)2(5)6/h2-4,8-10,12,14H,1,5-7,11,13H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole?
oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole has a molecular weight of 346.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole is sourced from PubChem (CID 2923042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).