4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid

C34H34N2O9 — CID 10167890

IUPAC4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)O)n1-c1ccc(OC)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H34N2O9/c1-4-5-6-32-35-18-25(14-24(34(39)40)13-23-15-30-31(45-20-44-30)17-28(23)42-3)36(32)27-12-11-26(41-2)16-29(27)43-19-21-7-9-22(10-8-21)33(37)38/h7-12,14-18H,4-6,13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b24-14+
InChIKeyZHVVWFNNKVCPMS-ZVHZXABRSA-N
MW614.65 g/mol
LogP5.95
Rot. Bonds14

About 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid

4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid (PubChem CID 10167890) has the molecular formula C34H34N2O9 and a molecular weight of 614.65 g/mol. Its IUPAC name is 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid
PubChem CID10167890
Molecular FormulaC34H34N2O9
Molecular Weight614.65 g/mol
Exact Mass614.23
IUPAC Name4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)O)n1-c1ccc(OC)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H34N2O9/c1-4-5-6-32-35-18-25(14-24(34(39)40)13-23-15-30-31(45-20-44-30)17-28(23)42-3)36(32)27-12-11-26(41-2)16-29(27)43-19-21-7-9-22(10-8-21)33(37)38/h7-12,14-18H,4-6,13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b24-14+
InChIKeyZHVVWFNNKVCPMS-ZVHZXABRSA-N
XLogP5.95
TPSA138.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid (CID 10167890) is 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid is CCCCc1ncc(/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)O)n1-c1ccc(OC)cc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is ZHVVWFNNKVCPMS-ZVHZXABRSA-N. The full InChI is InChI=1S/C34H34N2O9/c1-4-5-6-32-35-18-25(14-24(34(39)40)13-23-15-30-31(45-20-44-30)17-28(23)42-3)36(32)27-12-11-26(41-2)16-29(27)43-19-21-7-9-22(10-8-21)33(37)38/h7-12,14-18H,4-6,13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b24-14+.
What are the key properties of 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 614.65 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 10167890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).