(2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid

C32H30FNO6 — CID 86591442

IUPAC(2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid
SMILESCOc1ccc(-c2ccc(C(C)=NOCCOc3ccc(C[C@H](Oc4ccc(F)cc4)C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H30FNO6/c1-22(24-5-7-25(8-6-24)26-9-15-28(37-2)16-10-26)34-39-20-19-38-29-13-3-23(4-14-29)21-31(32(35)36)40-30-17-11-27(33)12-18-30/h3-18,31H,19-21H2,1-2H3,(H,35,36)/t31-/m0/s1
InChIKeyQPMCGLFQMNSIQY-HKBQPEDESA-N
MW543.59 g/mol
LogP6.40
Rot. Bonds13

About (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid

(2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid (PubChem CID 86591442) has the molecular formula C32H30FNO6 and a molecular weight of 543.59 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid
PubChem CID86591442
Molecular FormulaC32H30FNO6
Molecular Weight543.59 g/mol
Exact Mass543.21
IUPAC Name(2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid
SMILESCOc1ccc(-c2ccc(C(C)=NOCCOc3ccc(C[C@H](Oc4ccc(F)cc4)C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H30FNO6/c1-22(24-5-7-25(8-6-24)26-9-15-28(37-2)16-10-26)34-39-20-19-38-29-13-3-23(4-14-29)21-31(32(35)36)40-30-17-11-27(33)12-18-30/h3-18,31H,19-21H2,1-2H3,(H,35,36)/t31-/m0/s1
InChIKeyQPMCGLFQMNSIQY-HKBQPEDESA-N
XLogP6.40
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid (CID 86591442) is (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid is COc1ccc(-c2ccc(C(C)=NOCCOc3ccc(C[C@H](Oc4ccc(F)cc4)C(=O)O)cc3)cc2)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid?
The InChIKey is QPMCGLFQMNSIQY-HKBQPEDESA-N. The full InChI is InChI=1S/C32H30FNO6/c1-22(24-5-7-25(8-6-24)26-9-15-28(37-2)16-10-26)34-39-20-19-38-29-13-3-23(4-14-29)21-31(32(35)36)40-30-17-11-27(33)12-18-30/h3-18,31H,19-21H2,1-2H3,(H,35,36)/t31-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid?
(2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid has a molecular weight of 543.59 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenoxy)-3-[4-[2-[1-[4-(4-methoxyphenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid is sourced from PubChem (CID 86591442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).