4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid

C34H31NO7 — CID 10076629

IUPAC4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESCOc1ccc(C(NC(=O)c2ccc3cc(-c4ccccc4OCCCC(=O)O)oc3c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H31NO7/c1-39-26-15-11-22(12-16-26)33(23-13-17-27(40-2)18-14-23)35-34(38)25-10-9-24-20-31(42-30(24)21-25)28-6-3-4-7-29(28)41-19-5-8-32(36)37/h3-4,6-7,9-18,20-21,33H,5,8,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyYWWSOZJTTVIDTJ-UHFFFAOYSA-N
MW565.62 g/mol
LogP6.88
Rot. Bonds12

About 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid

4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid (PubChem CID 10076629) has the molecular formula C34H31NO7 and a molecular weight of 565.62 g/mol. Its IUPAC name is 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
PubChem CID10076629
Molecular FormulaC34H31NO7
Molecular Weight565.62 g/mol
Exact Mass565.21
IUPAC Name4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESCOc1ccc(C(NC(=O)c2ccc3cc(-c4ccccc4OCCCC(=O)O)oc3c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H31NO7/c1-39-26-15-11-22(12-16-26)33(23-13-17-27(40-2)18-14-23)35-34(38)25-10-9-24-20-31(42-30(24)21-25)28-6-3-4-7-29(28)41-19-5-8-32(36)37/h3-4,6-7,9-18,20-21,33H,5,8,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyYWWSOZJTTVIDTJ-UHFFFAOYSA-N
XLogP6.88
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 56.88
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 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid (CID 10076629) is 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid is COc1ccc(C(NC(=O)c2ccc3cc(-c4ccccc4OCCCC(=O)O)oc3c2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
The InChIKey is YWWSOZJTTVIDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO7/c1-39-26-15-11-22(12-16-26)33(23-13-17-27(40-2)18-14-23)35-34(38)25-10-9-24-20-31(42-30(24)21-25)28-6-3-4-7-29(28)41-19-5-8-32(36)37/h3-4,6-7,9-18,20-21,33H,5,8,19H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid has a molecular weight of 565.62 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 10076629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).