2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C23H21ClFNO5 — CID 24769501

IUPAC2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C23H21ClFNO5/c1-23(2,22(28)29)26-21(27)17-9-7-14-5-3-4-6-16(14)20(17)31-12-11-30-15-8-10-19(25)18(24)13-15/h3-10,13H,11-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQEOOFORYFFDGJY-UHFFFAOYSA-N
MW445.87 g/mol
LogP4.68
Rot. Bonds8

About 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 24769501) has the molecular formula C23H21ClFNO5 and a molecular weight of 445.87 g/mol. Its IUPAC name is 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID24769501
Molecular FormulaC23H21ClFNO5
Molecular Weight445.87 g/mol
Exact Mass445.11
IUPAC Name2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C23H21ClFNO5/c1-23(2,22(28)29)26-21(27)17-9-7-14-5-3-4-6-16(14)20(17)31-12-11-30-15-8-10-19(25)18(24)13-15/h3-10,13H,11-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQEOOFORYFFDGJY-UHFFFAOYSA-N
XLogP4.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 24769501) is 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is QEOOFORYFFDGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO5/c1-23(2,22(28)29)26-21(27)17-9-7-14-5-3-4-6-16(14)20(17)31-12-11-30-15-8-10-19(25)18(24)13-15/h3-10,13H,11-12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 445.87 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(3-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 24769501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).