3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid

C27H21NO4 — CID 46835128

IUPAC3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid
SMILESCC(C)c1cc(C#Cc2cccc(C(=O)O)c2)c(N)c(C#Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C27H21NO4/c1-17(2)24-15-20(11-9-18-5-3-7-22(13-18)26(29)30)25(28)21(16-24)12-10-19-6-4-8-23(14-19)27(31)32/h3-8,13-17H,28H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyGJQWCTGCRGULPM-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.59
Rot. Bonds3

About 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid

3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid (PubChem CID 46835128) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid
PubChem CID46835128
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid
SMILESCC(C)c1cc(C#Cc2cccc(C(=O)O)c2)c(N)c(C#Cc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C27H21NO4/c1-17(2)24-15-20(11-9-18-5-3-7-22(13-18)26(29)30)25(28)21(16-24)12-10-19-6-4-8-23(14-19)27(31)32/h3-8,13-17H,28H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyGJQWCTGCRGULPM-UHFFFAOYSA-N
XLogP4.59
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
CID 134960614
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-ethynylbenzoic acid
CID 15897047
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-(3-acetylphenyl)prop-2-ynoic acid
CID 170904208
4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid
CID 163197790
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
3,5-di(propan-2-yl)benzoic acid
CID 11958988

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid?
The IUPAC name of 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid (CID 46835128) is 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid?
The canonical SMILES for 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid is CC(C)c1cc(C#Cc2cccc(C(=O)O)c2)c(N)c(C#Cc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid?
The InChIKey is GJQWCTGCRGULPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-17(2)24-15-20(11-9-18-5-3-7-22(13-18)26(29)30)25(28)21(16-24)12-10-19-6-4-8-23(14-19)27(31)32/h3-8,13-17H,28H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid?
3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid has a molecular weight of 423.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid is sourced from PubChem (CID 46835128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).