4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid

C26H18O6 — CID 102265510

IUPAC4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
SMILESCOc1cc(C#Cc2ccc(C(=O)O)cc2)c(C#Cc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C26H18O6/c1-31-23-15-21(13-7-17-3-9-19(10-4-17)25(27)28)22(16-24(23)32-2)14-8-18-5-11-20(12-6-18)26(29)30/h3-6,9-12,15-16H,1-2H3,(H,27,28)(H,29,30)
InChIKeyKUTIEZRWGHRGOL-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.90
Rot. Bonds4

About 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid

4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid (PubChem CID 102265510) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
PubChem CID102265510
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
SMILESCOc1cc(C#Cc2ccc(C(=O)O)cc2)c(C#Cc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C26H18O6/c1-31-23-15-21(13-7-17-3-9-19(10-4-17)25(27)28)22(16-24(23)32-2)14-8-18-5-11-20(12-6-18)26(29)30/h3-6,9-12,15-16H,1-2H3,(H,27,28)(H,29,30)
InChIKeyKUTIEZRWGHRGOL-UHFFFAOYSA-N
XLogP3.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid
CID 15461922
methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199
2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
CID 24776888
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-(2-carboxyethynyl)benzoic acid
CID 11106139
methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 172869711
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
CID 90005585

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid (CID 102265510) is 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid is COc1cc(C#Cc2ccc(C(=O)O)cc2)c(C#Cc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid?
The InChIKey is KUTIEZRWGHRGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6/c1-31-23-15-21(13-7-17-3-9-19(10-4-17)25(27)28)22(16-24(23)32-2)14-8-18-5-11-20(12-6-18)26(29)30/h3-6,9-12,15-16H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid?
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid has a molecular weight of 426.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid is sourced from PubChem (CID 102265510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).