(2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid

C42H46O8 — CID 11169884

IUPAC(2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C42H46O8/c1-5-47-39(41(43)44)27-31-7-19-37(20-8-31)49-25-23-29(3)33-11-15-35(16-12-33)36-17-13-34(14-18-36)30(4)24-26-50-38-21-9-32(10-22-38)28-40(42(45)46)48-6-2/h7-24,39-40H,5-6,25-28H2,1-4H3,(H,43,44)(H,45,46)/b29-23+,30-24+/t39-,40-/m0/s1
InChIKeyWBNNGLSTECFJOB-VJKJWSEFSA-N
MW678.82 g/mol
LogP8.38
Rot. Bonds19

About (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11169884) has the molecular formula C42H46O8 and a molecular weight of 678.82 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID11169884
Molecular FormulaC42H46O8
Molecular Weight678.82 g/mol
Exact Mass678.32
IUPAC Name(2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C42H46O8/c1-5-47-39(41(43)44)27-31-7-19-37(20-8-31)49-25-23-29(3)33-11-15-35(16-12-33)36-17-13-34(14-18-36)30(4)24-26-50-38-21-9-32(10-22-38)28-40(42(45)46)48-6-2/h7-24,39-40H,5-6,25-28H2,1-4H3,(H,43,44)(H,45,46)/b29-23+,30-24+/t39-,40-/m0/s1
InChIKeyWBNNGLSTECFJOB-VJKJWSEFSA-N
XLogP8.38
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid (CID 11169884) is (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is WBNNGLSTECFJOB-VJKJWSEFSA-N. The full InChI is InChI=1S/C42H46O8/c1-5-47-39(41(43)44)27-31-7-19-37(20-8-31)49-25-23-29(3)33-11-15-35(16-12-33)36-17-13-34(14-18-36)30(4)24-26-50-38-21-9-32(10-22-38)28-40(42(45)46)48-6-2/h7-24,39-40H,5-6,25-28H2,1-4H3,(H,43,44)(H,45,46)/b29-23+,30-24+/t39-,40-/m0/s1.
What are the key properties of (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 678.82 g/mol, XLogP of 8.38, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(E)-3-[4-[4-[(E)-4-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]but-2-en-2-yl]phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11169884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).