(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid

C39H29NO6 — CID 10531763

IUPAC(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C39H29NO6/c41-37-30-10-4-5-11-31(30)38(42)40(37)23-22-34(39(43)44)45-29-20-18-27(19-21-29)26-14-16-28(17-15-26)36-32-12-6-7-13-33(32)46-35(36)24-25-8-2-1-3-9-25/h1-21,34H,22-24H2,(H,43,44)/t34-/m0/s1
InChIKeyYRLFPQSXOJVOLS-UMSFTDKQSA-N
MW607.66 g/mol
LogP7.88
Rot. Bonds10

About (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid

(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 10531763) has the molecular formula C39H29NO6 and a molecular weight of 607.66 g/mol. Its IUPAC name is (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID10531763
Molecular FormulaC39H29NO6
Molecular Weight607.66 g/mol
Exact Mass607.20
IUPAC Name(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C39H29NO6/c41-37-30-10-4-5-11-31(30)38(42)40(37)23-22-34(39(43)44)45-29-20-18-27(19-21-29)26-14-16-28(17-15-26)36-32-12-6-7-13-33(32)46-35(36)24-25-8-2-1-3-9-25/h1-21,34H,22-24H2,(H,43,44)/t34-/m0/s1
InChIKeyYRLFPQSXOJVOLS-UMSFTDKQSA-N
XLogP7.88
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid (CID 10531763) is (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid is O=C(O)[C@H](CCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1.
What is the InChIKey of (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is YRLFPQSXOJVOLS-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H29NO6/c41-37-30-10-4-5-11-31(30)38(42)40(37)23-22-34(39(43)44)45-29-20-18-27(19-21-29)26-14-16-28(17-15-26)36-32-12-6-7-13-33(32)46-35(36)24-25-8-2-1-3-9-25/h1-21,34H,22-24H2,(H,43,44)/t34-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 607.66 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 10531763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).