2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

C20H21NO3 — CID 89256206

IUPAC2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(N)cc3)ccc2C1=O
InChIInChI=1S/C20H21NO3/c1-2-20(12-18(22)23)10-9-15-11-14(5-8-17(15)19(20)24)13-3-6-16(21)7-4-13/h3-8,11H,2,9-10,12,21H2,1H3,(H,22,23)
InChIKeyQHZASSXHWMGROV-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.94
Rot. Bonds4

About 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid

2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (PubChem CID 89256206) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
PubChem CID89256206
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
SMILESCCC1(CC(=O)O)CCc2cc(-c3ccc(N)cc3)ccc2C1=O
InChIInChI=1S/C20H21NO3/c1-2-20(12-18(22)23)10-9-15-11-14(5-8-17(15)19(20)24)13-3-6-16(21)7-4-13/h3-8,11H,2,9-10,12,21H2,1H3,(H,22,23)
InChIKeyQHZASSXHWMGROV-UHFFFAOYSA-N
XLogP3.94
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid (CID 89256206) is 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is CCC1(CC(=O)O)CCc2cc(-c3ccc(N)cc3)ccc2C1=O.
What is the InChIKey of 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
The InChIKey is QHZASSXHWMGROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-20(12-18(22)23)10-9-15-11-14(5-8-17(15)19(20)24)13-3-6-16(21)7-4-13/h3-8,11H,2,9-10,12,21H2,1H3,(H,22,23).
What are the key properties of 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid?
2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-aminophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 89256206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).