2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid

C27H21NO5 — CID 141449215

IUPAC2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid
SMILESO=C(NC(Cc1ccc2cc(OC(=O)c3ccccc3)ccc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H21NO5/c29-25(19-7-3-1-4-8-19)28-24(26(30)31)16-18-11-12-22-17-23(14-13-21(22)15-18)33-27(32)20-9-5-2-6-10-20/h1-15,17,24H,16H2,(H,28,29)(H,30,31)
InChIKeyYWGRWBOLGNOALP-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.48
Rot. Bonds7

About 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid

2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid (PubChem CID 141449215) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid
PubChem CID141449215
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid
SMILESO=C(NC(Cc1ccc2cc(OC(=O)c3ccccc3)ccc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H21NO5/c29-25(19-7-3-1-4-8-19)28-24(26(30)31)16-18-11-12-22-17-23(14-13-21(22)15-18)33-27(32)20-9-5-2-6-10-20/h1-15,17,24H,16H2,(H,28,29)(H,30,31)
InChIKeyYWGRWBOLGNOALP-UHFFFAOYSA-N
XLogP4.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid (CID 141449215) is 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid is O=C(NC(Cc1ccc2cc(OC(=O)c3ccccc3)ccc2c1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid?
The InChIKey is YWGRWBOLGNOALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c29-25(19-7-3-1-4-8-19)28-24(26(30)31)16-18-11-12-22-17-23(14-13-21(22)15-18)33-27(32)20-9-5-2-6-10-20/h1-15,17,24H,16H2,(H,28,29)(H,30,31).
What are the key properties of 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid?
2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid has a molecular weight of 439.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 141449215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).