5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid

C29H28FN3O5 — CID 139491193

IUPAC5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid
SMILESO=C(O)c1cc(-c2cn[nH]c2F)ccc1Oc1cccc(-c2ccc(OCCCN3CCOCC3)cc2)c1
InChIInChI=1S/C29H28FN3O5/c30-28-26(19-31-32-28)22-7-10-27(25(18-22)29(34)35)38-24-4-1-3-21(17-24)20-5-8-23(9-6-20)37-14-2-11-33-12-15-36-16-13-33/h1,3-10,17-19H,2,11-16H2,(H,31,32)(H,34,35)
InChIKeyUZPKKLQXQXQEBE-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.47
Rot. Bonds10

About 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid

5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid (PubChem CID 139491193) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid
PubChem CID139491193
Molecular FormulaC29H28FN3O5
Molecular Weight517.56 g/mol
Exact Mass517.20
IUPAC Name5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid
SMILESO=C(O)c1cc(-c2cn[nH]c2F)ccc1Oc1cccc(-c2ccc(OCCCN3CCOCC3)cc2)c1
InChIInChI=1S/C29H28FN3O5/c30-28-26(19-31-32-28)22-7-10-27(25(18-22)29(34)35)38-24-4-1-3-21(17-24)20-5-8-23(9-6-20)37-14-2-11-33-12-15-36-16-13-33/h1,3-10,17-19H,2,11-16H2,(H,31,32)(H,34,35)
InChIKeyUZPKKLQXQXQEBE-UHFFFAOYSA-N
XLogP5.47
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.47
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 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid?
The IUPAC name of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid (CID 139491193) is 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid.
What is the SMILES notation for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid?
The canonical SMILES for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid is O=C(O)c1cc(-c2cn[nH]c2F)ccc1Oc1cccc(-c2ccc(OCCCN3CCOCC3)cc2)c1.
What is the InChIKey of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid?
The InChIKey is UZPKKLQXQXQEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5/c30-28-26(19-31-32-28)22-7-10-27(25(18-22)29(34)35)38-24-4-1-3-21(17-24)20-5-8-23(9-6-20)37-14-2-11-33-12-15-36-16-13-33/h1,3-10,17-19H,2,11-16H2,(H,31,32)(H,34,35).
What are the key properties of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid?
5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid has a molecular weight of 517.56 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid is sourced from PubChem (CID 139491193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).