4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid

C20H22FNO6 — CID 131964351

IUPAC4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
SMILESCOC(=O)[C@H](Nc1cc(OC)cc(OCCCC(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO6/c1-26-16-10-15(11-17(12-16)28-9-3-4-18(23)24)22-19(20(25)27-2)13-5-7-14(21)8-6-13/h5-8,10-12,19,22H,3-4,9H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyFZGJPYSDUWOOKO-LJQANCHMSA-N
MW391.40 g/mol
LogP3.40
Rot. Bonds10

About 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid

4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid (PubChem CID 131964351) has the molecular formula C20H22FNO6 and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
PubChem CID131964351
Molecular FormulaC20H22FNO6
Molecular Weight391.40 g/mol
Exact Mass391.14
IUPAC Name4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid
SMILESCOC(=O)[C@H](Nc1cc(OC)cc(OCCCC(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO6/c1-26-16-10-15(11-17(12-16)28-9-3-4-18(23)24)22-19(20(25)27-2)13-5-7-14(21)8-6-13/h5-8,10-12,19,22H,3-4,9H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyFZGJPYSDUWOOKO-LJQANCHMSA-N
XLogP3.40
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?
The IUPAC name of 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid (CID 131964351) is 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?
The canonical SMILES for 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid is COC(=O)[C@H](Nc1cc(OC)cc(OCCCC(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?
The InChIKey is FZGJPYSDUWOOKO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22FNO6/c1-26-16-10-15(11-17(12-16)28-9-3-4-18(23)24)22-19(20(25)27-2)13-5-7-14(21)8-6-13/h5-8,10-12,19,22H,3-4,9H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid?
4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid has a molecular weight of 391.40 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1R)-1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]amino]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 131964351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).