(2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid

C35H27NO4 — CID 10673660

IUPAC(2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ncccc34)cc2)cc1
InChIInChI=1S/C35H27NO4/c37-35(38)32(23-25-10-5-2-6-11-25)39-29-19-17-27(18-20-29)26-13-15-28(16-14-26)33-30-12-7-21-36-34(30)40-31(33)22-24-8-3-1-4-9-24/h1-21,32H,22-23H2,(H,37,38)/t32-/m0/s1
InChIKeyWSPFNVGOVUZIBH-YTTGMZPUSA-N
MW525.60 g/mol
LogP7.83
Rot. Bonds9

About (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid

(2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 10673660) has the molecular formula C35H27NO4 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID10673660
Molecular FormulaC35H27NO4
Molecular Weight525.60 g/mol
Exact Mass525.19
IUPAC Name(2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ncccc34)cc2)cc1
InChIInChI=1S/C35H27NO4/c37-35(38)32(23-25-10-5-2-6-11-25)39-29-19-17-27(18-20-29)26-13-15-28(16-14-26)33-30-12-7-21-36-34(30)40-31(33)22-24-8-3-1-4-9-24/h1-21,32H,22-23H2,(H,37,38)/t32-/m0/s1
InChIKeyWSPFNVGOVUZIBH-YTTGMZPUSA-N
XLogP7.83
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid (CID 10673660) is (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ncccc34)cc2)cc1.
What is the InChIKey of (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is WSPFNVGOVUZIBH-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H27NO4/c37-35(38)32(23-25-10-5-2-6-11-25)39-29-19-17-27(18-20-29)26-13-15-28(16-14-26)33-30-12-7-21-36-34(30)40-31(33)22-24-8-3-1-4-9-24/h1-21,32H,22-23H2,(H,37,38)/t32-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid?
(2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 525.60 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(2-benzylfuro[2,3-b]pyridin-3-yl)phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10673660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).