4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid

C32H27NO5 — CID 10436202

IUPAC4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2o1
InChIInChI=1S/C32H27NO5/c34-30(35)16-9-19-37-27-15-8-7-14-26(27)29-20-24-17-18-25(21-28(24)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)
InChIKeyYUEWUJHHFXPSJH-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.86
Rot. Bonds10

About 4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid

4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid (PubChem CID 10436202) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid
PubChem CID10436202
Molecular FormulaC32H27NO5
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2o1
InChIInChI=1S/C32H27NO5/c34-30(35)16-9-19-37-27-15-8-7-14-26(27)29-20-24-17-18-25(21-28(24)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)
InChIKeyYUEWUJHHFXPSJH-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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Related Compounds

4-[2-(6-{[Bis-(4-fluoro-phenyl)-methyl]-carbamoyl}-benzofuran-2-yl)-phenoxy]-butyric acid
CID 9915286
4-{2-[5-(Benzhydryl-carbamoyl)-benzofuran-2-yl]-phenoxy}-butyric acid
CID 10006358
4-[2-(6-{[Bis-(4-methoxy-phenyl)-methyl]-carbamoyl}-benzofuran-2-yl)-phenoxy]-butyric acid
CID 10076629
4-[2-[5-[Bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
CID 10578395
4-[2-[5-[Bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
CID 10840710
[3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate
CID 71453348
Grp78-IN-2
CID 134130087
[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134134548
[4-[3-(Butylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate
CID 134138109
2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
CID 134138320
[4-[3-(2-Methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 4-hydroxybenzoate
CID 134144511
[4-[3-(2-Methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 2-(4-hydroxyphenyl)acetate
CID 134145563

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid (CID 10436202) is 4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1-c1cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2o1.
What is the InChIKey of 4-[2-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid?
The InChIKey is YUEWUJHHFXPSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO5/c34-30(35)16-9-19-37-27-15-8-7-14-26(27)29-20-24-17-18-25(21-28(24)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-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid?
4-[2-[6-(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-[6-(benzhydrylcarbamoyl)-1-benzofuran-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 10436202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).