4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid

C23H27NO2 — CID 22218306

IUPAC4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid
SMILESCCC1=CCC(C)(C)c2cc(N(CC)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H27NO2/c1-5-16-13-14-23(3,4)21-15-19(11-12-20(16)21)24(6-2)18-9-7-17(8-10-18)22(25)26/h7-13,15H,5-6,14H2,1-4H3,(H,25,26)
InChIKeyAWGWTECLEYGDCO-UHFFFAOYSA-N
MW349.47 g/mol
LogP6.02
Rot. Bonds5

About 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid

4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid (PubChem CID 22218306) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid
PubChem CID22218306
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid
SMILESCCC1=CCC(C)(C)c2cc(N(CC)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C23H27NO2/c1-5-16-13-14-23(3,4)21-15-19(11-12-20(16)21)24(6-2)18-9-7-17(8-10-18)22(25)26/h7-13,15H,5-6,14H2,1-4H3,(H,25,26)
InChIKeyAWGWTECLEYGDCO-UHFFFAOYSA-N
XLogP6.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid?
The IUPAC name of 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid (CID 22218306) is 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid is CCC1=CCC(C)(C)c2cc(N(CC)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid?
The InChIKey is AWGWTECLEYGDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-5-16-13-14-23(3,4)21-15-19(11-12-20(16)21)24(6-2)18-9-7-17(8-10-18)22(25)26/h7-13,15H,5-6,14H2,1-4H3,(H,25,26).
What are the key properties of 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid?
4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid has a molecular weight of 349.47 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(5-ethyl-8,8-dimethyl-7H-naphthalen-2-yl)amino]benzoic acid is sourced from PubChem (CID 22218306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).