2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid

C21H19NO4 — CID 11501164

IUPAC2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid
SMILESCOc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIInChI=1S/C21H19NO4/c1-26-17-10-9-15-12-14(6-8-16(15)13-17)7-11-20(23)22-19-5-3-2-4-18(19)21(24)25/h2-6,8-10,12-13H,7,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyGXQUOHSHJSCVKV-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.12
Rot. Bonds6

About 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid

2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid (PubChem CID 11501164) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid
PubChem CID11501164
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid
SMILESCOc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIInChI=1S/C21H19NO4/c1-26-17-10-9-15-12-14(6-8-16(15)13-17)7-11-20(23)22-19-5-3-2-4-18(19)21(24)25/h2-6,8-10,12-13H,7,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyGXQUOHSHJSCVKV-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid (CID 11501164) is 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid is COc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1.
What is the InChIKey of 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid?
The InChIKey is GXQUOHSHJSCVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-26-17-10-9-15-12-14(6-8-16(15)13-17)7-11-20(23)22-19-5-3-2-4-18(19)21(24)25/h2-6,8-10,12-13H,7,11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid?
2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methoxynaphthalen-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 11501164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).