(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

C38H34O4 — CID 15942850

IUPAC(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C38H34O4/c1-2-41-37(38(39)40)27-28-13-23-35(24-14-28)42-26-25-36(33-19-15-31(16-20-33)29-9-5-3-6-10-29)34-21-17-32(18-22-34)30-11-7-4-8-12-30/h3-25,37H,2,26-27H2,1H3,(H,39,40)/t37-/m0/s1
InChIKeyDYEWWEJMOUDCMM-QNGWXLTQSA-N
MW554.69 g/mol
LogP8.56
Rot. Bonds12

About (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 15942850) has the molecular formula C38H34O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID15942850
Molecular FormulaC38H34O4
Molecular Weight554.69 g/mol
Exact Mass554.25
IUPAC Name(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C38H34O4/c1-2-41-37(38(39)40)27-28-13-23-35(24-14-28)42-26-25-36(33-19-15-31(16-20-33)29-9-5-3-6-10-29)34-21-17-32(18-22-34)30-11-7-4-8-12-30/h3-25,37H,2,26-27H2,1H3,(H,39,40)/t37-/m0/s1
InChIKeyDYEWWEJMOUDCMM-QNGWXLTQSA-N
XLogP8.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
2-ethoxy-3-[4-[3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
CID 69457142
2-ethoxy-3-[4-(3-phenyl-3-pyridin-4-ylprop-2-enoxy)phenyl]propanoic acid
CID 54500702
2-ethoxy-3-[4-[(E)-3-[4-(3-methylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
CID 10159794
3-[4-[(E)-5-[4-[4-[(E)-5-[4-(2-carboxy-2-ethoxyethyl)phenoxy]-3-methylpent-3-en-1-ynyl]phenyl]phenyl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
CID 58864661
2-ethoxy-3-[4-[(E)-3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]but-2-enoxy]phenyl]propanoic acid
CID 22557556
3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 18544038
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-phenylpropanoic acid
CID 54403311
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (CID 15942850) is (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC=C(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is DYEWWEJMOUDCMM-QNGWXLTQSA-N. The full InChI is InChI=1S/C38H34O4/c1-2-41-37(38(39)40)27-28-13-23-35(24-14-28)42-26-25-36(33-19-15-31(16-20-33)29-9-5-3-6-10-29)34-21-17-32(18-22-34)30-11-7-4-8-12-30/h3-25,37H,2,26-27H2,1H3,(H,39,40)/t37-/m0/s1.
What are the key properties of (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 554.69 g/mol, XLogP of 8.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 15942850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).