2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid

C27H30FNO4 — CID 91446431

IUPAC2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCCCCC(CC)(NC(=O)c1ccc2ccccc2c1OCCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C27H30FNO4/c1-3-5-16-27(4-2,26(31)32)29-25(30)23-14-13-20-10-6-7-12-22(20)24(23)33-17-15-19-9-8-11-21(28)18-19/h6-14,18H,3-5,15-17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyUYKCJHVAKKUCPJ-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.75
Rot. Bonds11

About 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid

2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid (PubChem CID 91446431) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid
PubChem CID91446431
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid
SMILESCCCCC(CC)(NC(=O)c1ccc2ccccc2c1OCCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C27H30FNO4/c1-3-5-16-27(4-2,26(31)32)29-25(30)23-14-13-20-10-6-7-12-22(20)24(23)33-17-15-19-9-8-11-21(28)18-19/h6-14,18H,3-5,15-17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyUYKCJHVAKKUCPJ-UHFFFAOYSA-N
XLogP5.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid (CID 91446431) is 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid is CCCCC(CC)(NC(=O)c1ccc2ccccc2c1OCCc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid?
The InChIKey is UYKCJHVAKKUCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-3-5-16-27(4-2,26(31)32)29-25(30)23-14-13-20-10-6-7-12-22(20)24(23)33-17-15-19-9-8-11-21(28)18-19/h6-14,18H,3-5,15-17H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid?
2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid has a molecular weight of 451.54 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[1-[2-(3-fluorophenyl)ethoxy]naphthalene-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 91446431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).