2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane

C37H42N2O9 — CID 142845188

IUPAC2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane
SMILESCC.CCCCc1ncc(/C=C(\Cc2cc3c(cc2OC)OCCO3)C(=O)O)n1-c1ccc(OC)cc1OCc1ccccc1C(=O)O
InChIInChI=1S/C35H36N2O9.C2H6/c1-4-5-10-33-36-20-25(16-24(34(38)39)15-23-17-31-32(19-29(23)43-3)45-14-13-44-31)37(33)28-12-11-26(42-2)18-30(28)46-21-22-8-6-7-9-27(22)35(40)41;1-2/h6-9,11-12,16-20H,4-5,10,13-15,21H2,1-3H3,(H,38,39)(H,40,41);1-2H3/b24-16+;
InChIKeyAVXYJVWMDCDUKW-RSOFWHLMSA-N
MW658.75 g/mol
LogP7.02
Rot. Bonds14

About 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane

2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane (PubChem CID 142845188) has the molecular formula C37H42N2O9 and a molecular weight of 658.75 g/mol. Its IUPAC name is 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane.

Molecular Properties

Compound Name2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane
PubChem CID142845188
Molecular FormulaC37H42N2O9
Molecular Weight658.75 g/mol
Exact Mass658.29
IUPAC Name2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane
SMILESCC.CCCCc1ncc(/C=C(\Cc2cc3c(cc2OC)OCCO3)C(=O)O)n1-c1ccc(OC)cc1OCc1ccccc1C(=O)O
InChIInChI=1S/C35H36N2O9.C2H6/c1-4-5-10-33-36-20-25(16-24(34(38)39)15-23-17-31-32(19-29(23)43-3)45-14-13-44-31)37(33)28-12-11-26(42-2)18-30(28)46-21-22-8-6-7-9-27(22)35(40)41;1-2/h6-9,11-12,16-20H,4-5,10,13-15,21H2,1-3H3,(H,38,39)(H,40,41);1-2H3/b24-16+;
InChIKeyAVXYJVWMDCDUKW-RSOFWHLMSA-N
XLogP7.02
TPSA138.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane?
The IUPAC name of 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane (CID 142845188) is 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane.
What is the SMILES notation for 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane?
The canonical SMILES for 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane is CC.CCCCc1ncc(/C=C(\Cc2cc3c(cc2OC)OCCO3)C(=O)O)n1-c1ccc(OC)cc1OCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane?
The InChIKey is AVXYJVWMDCDUKW-RSOFWHLMSA-N. The full InChI is InChI=1S/C35H36N2O9.C2H6/c1-4-5-10-33-36-20-25(16-24(34(38)39)15-23-17-31-32(19-29(23)43-3)45-14-13-44-31)37(33)28-12-11-26(42-2)18-30(28)46-21-22-8-6-7-9-27(22)35(40)41;1-2/h6-9,11-12,16-20H,4-5,10,13-15,21H2,1-3H3,(H,38,39)(H,40,41);1-2H3/b24-16+;.
What are the key properties of 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane?
2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane has a molecular weight of 658.75 g/mol, XLogP of 7.02, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane is sourced from PubChem (CID 142845188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).