4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid

C35H26O4 — CID 10529709

IUPAC4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C35H26O4/c36-35(37)29-12-10-25(11-13-29)23-38-30-20-18-27(19-21-30)26-14-16-28(17-15-26)34-31-8-4-5-9-32(31)39-33(34)22-24-6-2-1-3-7-24/h1-21H,22-23H2,(H,36,37)
InChIKeyJRWYXZJCMPCPBV-UHFFFAOYSA-N
MW510.59 g/mol
LogP8.63
Rot. Bonds8

About 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid

4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid (PubChem CID 10529709) has the molecular formula C35H26O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid
PubChem CID10529709
Molecular FormulaC35H26O4
Molecular Weight510.59 g/mol
Exact Mass510.18
IUPAC Name4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C35H26O4/c36-35(37)29-12-10-25(11-13-29)23-38-30-20-18-27(19-21-30)26-14-16-28(17-15-26)34-31-8-4-5-9-32(31)39-33(34)22-24-6-2-1-3-7-24/h1-21H,22-23H2,(H,36,37)
InChIKeyJRWYXZJCMPCPBV-UHFFFAOYSA-N
XLogP8.63
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid (CID 10529709) is 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid?
The InChIKey is JRWYXZJCMPCPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O4/c36-35(37)29-12-10-25(11-13-29)23-38-30-20-18-27(19-21-30)26-14-16-28(17-15-26)34-31-8-4-5-9-32(31)39-33(34)22-24-6-2-1-3-7-24/h1-21H,22-23H2,(H,36,37).
What are the key properties of 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid?
4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 10529709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).