(2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

C40H46O4 — CID 20765807

IUPAC(2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1)C(=O)O
InChIInChI=1S/C40H46O4/c1-8-43-37(38(41)42)26-28-11-21-36(22-12-28)44-23-9-10-29-24-32(30-13-17-34(18-14-30)39(2,3)4)27-33(25-29)31-15-19-35(20-16-31)40(5,6)7/h9-22,24-25,27,37H,8,23,26H2,1-7H3,(H,41,42)/b10-9+/t37-/m0/s1
InChIKeySFLKUQNGCABHIS-SEGHEJGSSA-N
MW590.80 g/mol
LogP9.74
Rot. Bonds11

About (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 20765807) has the molecular formula C40H46O4 and a molecular weight of 590.80 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID20765807
Molecular FormulaC40H46O4
Molecular Weight590.80 g/mol
Exact Mass590.34
IUPAC Name(2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1)C(=O)O
InChIInChI=1S/C40H46O4/c1-8-43-37(38(41)42)26-28-11-21-36(22-12-28)44-23-9-10-29-24-32(30-13-17-34(18-14-30)39(2,3)4)27-33(25-29)31-15-19-35(20-16-31)40(5,6)7/h9-22,24-25,27,37H,8,23,26H2,1-7H3,(H,41,42)/b10-9+/t37-/m0/s1
InChIKeySFLKUQNGCABHIS-SEGHEJGSSA-N
XLogP9.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (CID 20765807) is (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is SFLKUQNGCABHIS-SEGHEJGSSA-N. The full InChI is InChI=1S/C40H46O4/c1-8-43-37(38(41)42)26-28-11-21-36(22-12-28)44-23-9-10-29-24-32(30-13-17-34(18-14-30)39(2,3)4)27-33(25-29)31-15-19-35(20-16-31)40(5,6)7/h9-22,24-25,27,37H,8,23,26H2,1-7H3,(H,41,42)/b10-9+/t37-/m0/s1.
What are the key properties of (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 590.80 g/mol, XLogP of 9.74, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 20765807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).