4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid

C25H15NO6 — CID 134960614

IUPAC4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
SMILESNc1c(C#Cc2ccc(C(=O)O)cc2)cc(C(=O)O)cc1C#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H15NO6/c26-22-19(11-5-15-1-7-17(8-2-15)23(27)28)13-21(25(31)32)14-20(22)12-6-16-3-9-18(10-4-16)24(29)30/h1-4,7-10,13-14H,26H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyCMHAVVXCFHBMSR-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.16
Rot. Bonds3

About 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid

4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid (PubChem CID 134960614) has the molecular formula C25H15NO6 and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
PubChem CID134960614
Molecular FormulaC25H15NO6
Molecular Weight425.40 g/mol
Exact Mass425.09
IUPAC Name4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
SMILESNc1c(C#Cc2ccc(C(=O)O)cc2)cc(C(=O)O)cc1C#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H15NO6/c26-22-19(11-5-15-1-7-17(8-2-15)23(27)28)13-21(25(31)32)14-20(22)12-6-16-3-9-18(10-4-16)24(29)30/h1-4,7-10,13-14H,26H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyCMHAVVXCFHBMSR-UHFFFAOYSA-N
XLogP3.16
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
CID 90005585
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid
CID 138985738
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid
CID 46835128
oxophosphane;terephthalic acid
CID 175391404
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
terephthalic acid
CID 160582437
4-(4-carboxyphenoxy)-3-(2-phenylethynyl)benzoic acid
CID 139997179

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid?
The IUPAC name of 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid (CID 134960614) is 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid.
What is the SMILES notation for 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid?
The canonical SMILES for 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid is Nc1c(C#Cc2ccc(C(=O)O)cc2)cc(C(=O)O)cc1C#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid?
The InChIKey is CMHAVVXCFHBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO6/c26-22-19(11-5-15-1-7-17(8-2-15)23(27)28)13-21(25(31)32)14-20(22)12-6-16-3-9-18(10-4-16)24(29)30/h1-4,7-10,13-14H,26H2,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid?
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid has a molecular weight of 425.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid is sourced from PubChem (CID 134960614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).