2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid

C31H27F2NO5 — CID 10302047

IUPAC2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid
SMILESC/C(=N/OCCOc1ccc(CC(Oc2ccc(F)cc2)C(=O)O)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C31H27F2NO5/c1-21(23-4-6-24(7-5-23)25-8-10-26(32)11-9-25)34-38-19-18-37-28-14-2-22(3-15-28)20-30(31(35)36)39-29-16-12-27(33)13-17-29/h2-17,30H,18-20H2,1H3,(H,35,36)/b34-21-
InChIKeyCIQXPMBQNIBJTR-ZXSNDDASSA-N
MW531.56 g/mol
LogP6.53
Rot. Bonds12

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

2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid (PubChem CID 10302047) has the molecular formula C31H27F2NO5 and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid
PubChem CID10302047
Molecular FormulaC31H27F2NO5
Molecular Weight531.56 g/mol
Exact Mass531.19
IUPAC Name2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid
SMILESC/C(=N/OCCOc1ccc(CC(Oc2ccc(F)cc2)C(=O)O)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C31H27F2NO5/c1-21(23-4-6-24(7-5-23)25-8-10-26(32)11-9-25)34-38-19-18-37-28-14-2-22(3-15-28)20-30(31(35)36)39-29-16-12-27(33)13-17-29/h2-17,30H,18-20H2,1H3,(H,35,36)/b34-21-
InChIKeyCIQXPMBQNIBJTR-ZXSNDDASSA-N
XLogP6.53
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid?
The IUPAC name of 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid (CID 10302047) is 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid is C/C(=N/OCCOc1ccc(CC(Oc2ccc(F)cc2)C(=O)O)cc1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid?
The InChIKey is CIQXPMBQNIBJTR-ZXSNDDASSA-N. The full InChI is InChI=1S/C31H27F2NO5/c1-21(23-4-6-24(7-5-23)25-8-10-26(32)11-9-25)34-38-19-18-37-28-14-2-22(3-15-28)20-30(31(35)36)39-29-16-12-27(33)13-17-29/h2-17,30H,18-20H2,1H3,(H,35,36)/b34-21-.
What are the key properties of 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid?
2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid has a molecular weight of 531.56 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-3-[4-[2-[(Z)-1-[4-(4-fluorophenyl)phenyl]ethylideneamino]oxyethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10302047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).