2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid

C37H31NO4 — CID 10626561

IUPAC2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid
SMILESO=C(O)CNc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1OCCc1ccccc1
InChIInChI=1S/C37H31NO4/c39-36(40)25-38-32-24-30(19-20-34(32)41-22-21-26-9-3-1-4-10-26)28-15-17-29(18-16-28)37-31-13-7-8-14-33(31)42-35(37)23-27-11-5-2-6-12-27/h1-20,24,38H,21-23,25H2,(H,39,40)
InChIKeySPRHBAQSCORAQS-UHFFFAOYSA-N
MW553.66 g/mol
LogP8.48
Rot. Bonds11

About 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid

2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid (PubChem CID 10626561) has the molecular formula C37H31NO4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid
PubChem CID10626561
Molecular FormulaC37H31NO4
Molecular Weight553.66 g/mol
Exact Mass553.23
IUPAC Name2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid
SMILESO=C(O)CNc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1OCCc1ccccc1
InChIInChI=1S/C37H31NO4/c39-36(40)25-38-32-24-30(19-20-34(32)41-22-21-26-9-3-1-4-10-26)28-15-17-29(18-16-28)37-31-13-7-8-14-33(31)42-35(37)23-27-11-5-2-6-12-27/h1-20,24,38H,21-23,25H2,(H,39,40)
InChIKeySPRHBAQSCORAQS-UHFFFAOYSA-N
XLogP8.48
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid?
The IUPAC name of 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid (CID 10626561) is 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid.
What is the SMILES notation for 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid?
The canonical SMILES for 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid is O=C(O)CNc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1OCCc1ccccc1.
What is the InChIKey of 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid?
The InChIKey is SPRHBAQSCORAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO4/c39-36(40)25-38-32-24-30(19-20-34(32)41-22-21-26-9-3-1-4-10-26)28-15-17-29(18-16-28)37-31-13-7-8-14-33(31)42-35(37)23-27-11-5-2-6-12-27/h1-20,24,38H,21-23,25H2,(H,39,40).
What are the key properties of 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid?
2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid has a molecular weight of 553.66 g/mol, XLogP of 8.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-(2-phenylethoxy)anilino]acetic acid is sourced from PubChem (CID 10626561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).