4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid

C20H22FNO6 — CID 20989636

IUPAC4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CNC(=O)CCC(=O)O)c1OCCOc1ccc(F)cc1
InChIInChI=1S/C20H22FNO6/c1-26-17-4-2-3-14(13-22-18(23)9-10-19(24)25)20(17)28-12-11-27-16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyVYEVGIRAUKSQQS-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.77
Rot. Bonds11

About 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid

4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid (PubChem CID 20989636) has the molecular formula C20H22FNO6 and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
PubChem CID20989636
Molecular FormulaC20H22FNO6
Molecular Weight391.40 g/mol
Exact Mass391.14
IUPAC Name4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CNC(=O)CCC(=O)O)c1OCCOc1ccc(F)cc1
InChIInChI=1S/C20H22FNO6/c1-26-17-4-2-3-14(13-22-18(23)9-10-19(24)25)20(17)28-12-11-27-16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyVYEVGIRAUKSQQS-UHFFFAOYSA-N
XLogP2.77
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20987474
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 9151041
N-[(2-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26734453
3-[3-methoxy-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20992180
4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22683551
3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 20994175
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183
4-[[4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20988279
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 94696058
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 20993607

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid (CID 20989636) is 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid is COc1cccc(CNC(=O)CCC(=O)O)c1OCCOc1ccc(F)cc1.
What is the InChIKey of 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is VYEVGIRAUKSQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO6/c1-26-17-4-2-3-14(13-22-18(23)9-10-19(24)25)20(17)28-12-11-27-16-7-5-15(21)6-8-16/h2-8H,9-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid?
4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 391.40 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20989636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).