5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid

C43H20O11 — CID 118591984

IUPAC5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid
SMILESC=C(O)c1cc(C#CC#Cc2cc(C#CC#Cc3cc(C(=O)O)cc(C(=O)O)c3)cc(C#CC#Cc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1
InChIInChI=1S/C43H20O11/c1-26(44)33-17-30(18-34(23-33)39(45)46)11-5-2-8-27-14-28(9-3-6-12-31-19-35(40(47)48)24-36(20-31)41(49)50)16-29(15-27)10-4-7-13-32-21-37(42(51)52)25-38(22-32)43(53)54/h14-25,44H,1H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyVJRFPMZIOFMBCP-UHFFFAOYSA-N
MW712.62 g/mol
LogP4.92
Rot. Bonds6

About 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid

5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid (PubChem CID 118591984) has the molecular formula C43H20O11 and a molecular weight of 712.62 g/mol. Its IUPAC name is 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid
PubChem CID118591984
Molecular FormulaC43H20O11
Molecular Weight712.62 g/mol
Exact Mass712.10
IUPAC Name5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid
SMILESC=C(O)c1cc(C#CC#Cc2cc(C#CC#Cc3cc(C(=O)O)cc(C(=O)O)c3)cc(C#CC#Cc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1
InChIInChI=1S/C43H20O11/c1-26(44)33-17-30(18-34(23-33)39(45)46)11-5-2-8-27-14-28(9-3-6-12-31-19-35(40(47)48)24-36(20-31)41(49)50)16-29(15-27)10-4-7-13-32-21-37(42(51)52)25-38(22-32)43(53)54/h14-25,44H,1H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyVJRFPMZIOFMBCP-UHFFFAOYSA-N
XLogP4.92
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.62
LogP ≤ 54.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid
CID 19870020
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
CID 169487372
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
CID 175949462
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid (CID 118591984) is 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid is C=C(O)c1cc(C#CC#Cc2cc(C#CC#Cc3cc(C(=O)O)cc(C(=O)O)c3)cc(C#CC#Cc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid?
The InChIKey is VJRFPMZIOFMBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H20O11/c1-26(44)33-17-30(18-34(23-33)39(45)46)11-5-2-8-27-14-28(9-3-6-12-31-19-35(40(47)48)24-36(20-31)41(49)50)16-29(15-27)10-4-7-13-32-21-37(42(51)52)25-38(22-32)43(53)54/h14-25,44H,1H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54).
What are the key properties of 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid?
5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid has a molecular weight of 712.62 g/mol, XLogP of 4.92, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118591984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).