4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid

C32H25F2NO5 — CID 10578395

IUPAC4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C32H25F2NO5/c33-24-12-7-20(8-13-24)31(21-9-14-25(34)15-10-21)35-32(38)22-11-16-27-23(18-22)19-29(40-27)26-4-1-2-5-28(26)39-17-3-6-30(36)37/h1-2,4-5,7-16,18-19,31H,3,6,17H2,(H,35,38)(H,36,37)
InChIKeySFPFFORDIXMGCM-UHFFFAOYSA-N
MW541.55 g/mol
LogP7.14
Rot. Bonds10

About 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid

4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid (PubChem CID 10578395) has the molecular formula C32H25F2NO5 and a molecular weight of 541.55 g/mol. Its IUPAC name is 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
PubChem CID10578395
Molecular FormulaC32H25F2NO5
Molecular Weight541.55 g/mol
Exact Mass541.17
IUPAC Name4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C32H25F2NO5/c33-24-12-7-20(8-13-24)31(21-9-14-25(34)15-10-21)35-32(38)22-11-16-27-23(18-22)19-29(40-27)26-4-1-2-5-28(26)39-17-3-6-30(36)37/h1-2,4-5,7-16,18-19,31H,3,6,17H2,(H,35,38)(H,36,37)
InChIKeySFPFFORDIXMGCM-UHFFFAOYSA-N
XLogP7.14
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid (CID 10578395) is 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)ccc2o1.
What is the InChIKey of 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
The InChIKey is SFPFFORDIXMGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2NO5/c33-24-12-7-20(8-13-24)31(21-9-14-25(34)15-10-21)35-32(38)22-11-16-27-23(18-22)19-29(40-27)26-4-1-2-5-28(26)39-17-3-6-30(36)37/h1-2,4-5,7-16,18-19,31H,3,6,17H2,(H,35,38)(H,36,37).
What are the key properties of 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid has a molecular weight of 541.55 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 10578395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).