1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid

C22H24N2O6 — CID 2966036

IUPAC1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid
SMILESCC=Cc1ccc(OCCCn2cnc3ccccc32)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2O2.C2H2O4/c1-3-7-16-10-11-19(20(14-16)23-2)24-13-6-12-22-15-21-17-8-4-5-9-18(17)22;3-1(4)2(5)6/h3-5,7-11,14-15H,6,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYUKAQYJBUPNKBV-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.70
Rot. Bonds7

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

1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid (PubChem CID 2966036) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid.

Molecular Properties

Compound Name1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid
PubChem CID2966036
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid
SMILESCC=Cc1ccc(OCCCn2cnc3ccccc32)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2O2.C2H2O4/c1-3-7-16-10-11-19(20(14-16)23-2)24-13-6-12-22-15-21-17-8-4-5-9-18(17)22;3-1(4)2(5)6/h3-5,7-11,14-15H,6,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYUKAQYJBUPNKBV-UHFFFAOYSA-N
XLogP3.70
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-5,6-dimethylbenzimidazole
CID 2232290
3-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]quinazolin-4-one
CID 973373
1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 16994969
1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole;oxalic acid
CID 2949443
1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
CID 2977131
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
CID 16999516
N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005991
2-cyclopropyl-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazole
CID 16996695
N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970186
3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976902
2-(furan-2-yl)-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazole
CID 17000188
2-methoxy-N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006614

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid?
The IUPAC name of 1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid (CID 2966036) is 1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid.
What is the SMILES notation for 1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid?
The canonical SMILES for 1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid is CC=Cc1ccc(OCCCn2cnc3ccccc32)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid?
The InChIKey is YUKAQYJBUPNKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.C2H2O4/c1-3-7-16-10-11-19(20(14-16)23-2)24-13-6-12-22-15-21-17-8-4-5-9-18(17)22;3-1(4)2(5)6/h3-5,7-11,14-15H,6,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid?
1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid has a molecular weight of 412.44 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-4-prop-1-enylphenoxy)propyl]benzimidazole;oxalic acid is sourced from PubChem (CID 2966036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).