3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid

C28H23ClF3NO3 — CID 123612555

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid
SMILESCC(NCCOc1cc(C(=O)O)cc(-c2ccc(C(F)(F)F)c(Cl)c2)c1)c1cccc2ccccc12
InChIInChI=1S/C28H23ClF3NO3/c1-17(23-8-4-6-18-5-2-3-7-24(18)23)33-11-12-36-22-14-20(13-21(15-22)27(34)35)19-9-10-25(26(29)16-19)28(30,31)32/h2-10,13-17,33H,11-12H2,1H3,(H,34,35)
InChIKeyUIYDUVONAGJFBQ-UHFFFAOYSA-N
MW513.94 g/mol
LogP7.61
Rot. Bonds8

About 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid

3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid (PubChem CID 123612555) has the molecular formula C28H23ClF3NO3 and a molecular weight of 513.94 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid
PubChem CID123612555
Molecular FormulaC28H23ClF3NO3
Molecular Weight513.94 g/mol
Exact Mass513.13
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid
SMILESCC(NCCOc1cc(C(=O)O)cc(-c2ccc(C(F)(F)F)c(Cl)c2)c1)c1cccc2ccccc12
InChIInChI=1S/C28H23ClF3NO3/c1-17(23-8-4-6-18-5-2-3-7-24(18)23)33-11-12-36-22-14-20(13-21(15-22)27(34)35)19-9-10-25(26(29)16-19)28(30,31)32/h2-10,13-17,33H,11-12H2,1H3,(H,34,35)
InChIKeyUIYDUVONAGJFBQ-UHFFFAOYSA-N
XLogP7.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.94
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid (CID 123612555) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid is CC(NCCOc1cc(C(=O)O)cc(-c2ccc(C(F)(F)F)c(Cl)c2)c1)c1cccc2ccccc12.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid?
The InChIKey is UIYDUVONAGJFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO3/c1-17(23-8-4-6-18-5-2-3-7-24(18)23)33-11-12-36-22-14-20(13-21(15-22)27(34)35)19-9-10-25(26(29)16-19)28(30,31)32/h2-10,13-17,33H,11-12H2,1H3,(H,34,35).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid?
3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid has a molecular weight of 513.94 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 123612555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).