2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid

C26H21NO3 — CID 11552978

IUPAC2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc3ccccc3c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H21NO3/c28-25(27-24-8-4-3-7-23(24)26(29)30)16-11-18-9-12-20(13-10-18)22-15-14-19-5-1-2-6-21(19)17-22/h1-10,12-15,17H,11,16H2,(H,27,28)(H,29,30)
InChIKeyMJKIXPAGESUOIR-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.78
Rot. Bonds6

About 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid

2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid (PubChem CID 11552978) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
PubChem CID11552978
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc3ccccc3c2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C26H21NO3/c28-25(27-24-8-4-3-7-23(24)26(29)30)16-11-18-9-12-20(13-10-18)22-15-14-19-5-1-2-6-21(19)17-22/h1-10,12-15,17H,11,16H2,(H,27,28)(H,29,30)
InChIKeyMJKIXPAGESUOIR-UHFFFAOYSA-N
XLogP5.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(4-phenylphenyl)propanoylamino]naphthalene-2-carboxylic acid
CID 146620003
2-[3-[4-(3-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid
CID 10334118
2-[3-[4-[3-(nitrosomethyl)phenyl]phenyl]propanoylamino]benzoic acid
CID 143234447
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
2-[3-[4-(2-methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11523335
2-[3-[4-[3-[3-[4-[[2-(2-carboxyanilino)-2-oxoethyl]-methylsulfamoyl]phenyl]phenyl]phenyl]phenyl]propanoylamino]benzoic acid
CID 143003483
2-[3-(3-aminophenyl)propanoylamino]benzoic acid
CID 115341270
2-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]propanoylamino]benzoic acid
CID 11610260
4-[3-[4-(3-aminophenyl)phenyl]propanoylamino]thiophene-3-carboxylic acid
CID 89378211
2-[3-[3,4-bis(difluoromethoxy)phenyl]propanoylamino]benzoic acid
CID 135191375
3-(4-naphthalen-2-ylbutanoylamino)pyridine-4-carboxylic acid
CID 71767585

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid (CID 11552978) is 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid is O=C(CCc1ccc(-c2ccc3ccccc3c2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid?
The InChIKey is MJKIXPAGESUOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c28-25(27-24-8-4-3-7-23(24)26(29)30)16-11-18-9-12-20(13-10-18)22-15-14-19-5-1-2-6-21(19)17-22/h1-10,12-15,17H,11,16H2,(H,27,28)(H,29,30).
What are the key properties of 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid?
2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-naphthalen-2-ylphenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 11552978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).