4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid

C23H23NO5 — CID 22687298

IUPAC4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCc1c(OCCOc2ccccc2)ccc2ccccc12
InChIInChI=1S/C23H23NO5/c25-22(12-13-23(26)27)24-16-20-19-9-5-4-6-17(19)10-11-21(20)29-15-14-28-18-7-2-1-3-8-18/h1-11H,12-16H2,(H,24,25)(H,26,27)
InChIKeyAERTZGHYBRBMPG-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.78
Rot. Bonds10

About 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid

4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid (PubChem CID 22687298) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid
PubChem CID22687298
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCc1c(OCCOc2ccccc2)ccc2ccccc12
InChIInChI=1S/C23H23NO5/c25-22(12-13-23(26)27)24-16-20-19-9-5-4-6-17(19)10-11-21(20)29-15-14-28-18-7-2-1-3-8-18/h1-11H,12-16H2,(H,24,25)(H,26,27)
InChIKeyAERTZGHYBRBMPG-UHFFFAOYSA-N
XLogP3.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.78
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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Related Compounds

4-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylamino]-4-oxobutanoic acid
CID 20986156
N-[[2-[2-(4-chlorophenoxy)ethoxy]naphthalen-1-yl]methyl]-2-cyanoacetamide
CID 20989037
4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20988279
4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate
CID 9151494
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
3-[(2-ethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 102536565
3-[2-[2-(2-methoxyphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22681770
2-cyano-N-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]acetamide
CID 22686205
3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22685443
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
2-cyano-N-[(2-pentoxynaphthalen-1-yl)methyl]acetamide
CID 20992669
N-[(4-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26365331

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid (CID 22687298) is 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid is O=C(O)CCC(=O)NCc1c(OCCOc2ccccc2)ccc2ccccc12.
What is the InChIKey of 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid?
The InChIKey is AERTZGHYBRBMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c25-22(12-13-23(26)27)24-16-20-19-9-5-4-6-17(19)10-11-21(20)29-15-14-28-18-7-2-1-3-8-18/h1-11H,12-16H2,(H,24,25)(H,26,27).
What are the key properties of 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid?
4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid is sourced from PubChem (CID 22687298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).