4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid

C32H27NO5 — CID 10006358

IUPAC4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2o1
InChIInChI=1S/C32H27NO5/c34-30(35)16-9-19-37-28-15-8-7-14-26(28)29-21-25-20-24(17-18-27(25)38-29)32(36)33-31(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,17-18,20-21,31H,9,16,19H2,(H,33,36)(H,34,35)
InChIKeyVTZAFBOWFLZDGB-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.86
Rot. Bonds10

About 4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid

4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid (PubChem CID 10006358) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid
PubChem CID10006358
Molecular FormulaC32H27NO5
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2o1
InChIInChI=1S/C32H27NO5/c34-30(35)16-9-19-37-28-15-8-7-14-26(28)29-21-25-20-24(17-18-27(25)38-29)32(36)33-31(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,17-18,20-21,31H,9,16,19H2,(H,33,36)(H,34,35)
InChIKeyVTZAFBOWFLZDGB-UHFFFAOYSA-N
XLogP6.86
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.86
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-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid (CID 10006358) is 4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1-c1cc2cc(C(=O)NC(c3ccccc3)c3ccccc3)ccc2o1.
What is the InChIKey of 4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid?
The InChIKey is VTZAFBOWFLZDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO5/c34-30(35)16-9-19-37-28-15-8-7-14-26(28)29-21-25-20-24(17-18-27(25)38-29)32(36)33-31(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,17-18,20-21,31H,9,16,19H2,(H,33,36)(H,34,35).
What are the key properties of 4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid?
4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid has a molecular weight of 505.57 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 10006358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).