2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid

C21H17NO3 — CID 53440640

IUPAC2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
SMILESCC(=CC(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)
InChIKeyPGFQXGLPJUCTOI-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.58
Rot. Bonds4

About 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid

2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid (PubChem CID 53440640) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
PubChem CID53440640
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
SMILESCC(=CC(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)
InChIKeyPGFQXGLPJUCTOI-UHFFFAOYSA-N
XLogP4.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid?
The IUPAC name of 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid (CID 53440640) is 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid.
What is the SMILES notation for 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid?
The canonical SMILES for 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid is CC(=CC(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid?
The InChIKey is PGFQXGLPJUCTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid?
2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid is sourced from PubChem (CID 53440640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).