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

C20H17NO4 — CID 11493732

IUPAC2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc2cc(O)ccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H17NO4/c22-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)21-18-4-2-1-3-17(18)20(24)25/h1-5,7-9,11-12,22H,6,10H2,(H,21,23)(H,24,25)
InChIKeyHADIJBYYRMCRPA-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.81
Rot. Bonds5

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

2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid (PubChem CID 11493732) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid
PubChem CID11493732
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccc2cc(O)ccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H17NO4/c22-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)21-18-4-2-1-3-17(18)20(24)25/h1-5,7-9,11-12,22H,6,10H2,(H,21,23)(H,24,25)
InChIKeyHADIJBYYRMCRPA-UHFFFAOYSA-N
XLogP3.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

C.I. 37505
CID 66719
2-Naphthalenecarboxamide, N-(5-chloro-2-methylphenyl)-3-hydroxy-
CID 67275
3-hydroxy-N-1-naphthyl-2-naphthamide
CID 67241
4'-Chloro-3-hydroxy-2-naphthanilide
CID 66720
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methylphenyl)-
CID 67273
Avenanthramide A
CID 5281157
2-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)amino)benzoic acid
CID 6443019
Bibr 1532
CID 9927531
Anthonaphthol SW
CID 67276
3-Hydroxy-4'-methyl-2-naphthanilide
CID 77215
2-Naphthalenecarboxamide, N-(4-chloro-2-methylphenyl)-3-hydroxy-
CID 66718
5-Hydroxy-2-(((2E,4E)-5-(4-hydroxyphenyl)-1-oxo-2,4-pentadien-1-yl)amino)benzoic acid
CID 101688490

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid (CID 11493732) is 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid is O=C(CCc1ccc2cc(O)ccc2c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid?
The InChIKey is HADIJBYYRMCRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c22-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)21-18-4-2-1-3-17(18)20(24)25/h1-5,7-9,11-12,22H,6,10H2,(H,21,23)(H,24,25).
What are the key properties of 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid?
2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 11493732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).