(2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid

C30H24O4 — CID 10765880

IUPAC(2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C30H24O4/c1-20(30(31)32)33-25-17-15-23(16-18-25)22-11-13-24(14-12-22)29-26-9-5-6-10-27(26)34-28(29)19-21-7-3-2-4-8-21/h2-18,20H,19H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyPUBMZUOBSIJWOM-HXUWFJFHSA-N
MW448.52 g/mol
LogP7.21
Rot. Bonds7

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

(2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid (PubChem CID 10765880) has the molecular formula C30H24O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid
PubChem CID10765880
Molecular FormulaC30H24O4
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name(2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C30H24O4/c1-20(30(31)32)33-25-17-15-23(16-18-25)22-11-13-24(14-12-22)29-26-9-5-6-10-27(26)34-28(29)19-21-7-3-2-4-8-21/h2-18,20H,19H2,1H3,(H,31,32)/t20-/m1/s1
InChIKeyPUBMZUOBSIJWOM-HXUWFJFHSA-N
XLogP7.21
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid (CID 10765880) is (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid is C[C@@H](Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid?
The InChIKey is PUBMZUOBSIJWOM-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H24O4/c1-20(30(31)32)33-25-17-15-23(16-18-25)22-11-13-24(14-12-22)29-26-9-5-6-10-27(26)34-28(29)19-21-7-3-2-4-8-21/h2-18,20H,19H2,1H3,(H,31,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid?
(2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid has a molecular weight of 448.52 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 10765880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).