ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate

C19H22O4 — CID 125477745

IUPACethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate
SMILESCCOC(=O)C[C@H](O)Cc1cc(-c2ccccc2)ccc1OC
InChIInChI=1S/C19H22O4/c1-3-23-19(21)13-17(20)12-16-11-15(9-10-18(16)22-2)14-7-5-4-6-8-14/h4-11,17,20H,3,12-13H2,1-2H3/t17-/m1/s1
InChIKeyVHYJIWTVQLEKIX-QGZVFWFLSA-N
MW314.38 g/mol
LogP3.22
Rot. Bonds7

About ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate

ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate (PubChem CID 125477745) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate
PubChem CID125477745
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Nameethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate
SMILESCCOC(=O)C[C@H](O)Cc1cc(-c2ccccc2)ccc1OC
InChIInChI=1S/C19H22O4/c1-3-23-19(21)13-17(20)12-16-11-15(9-10-18(16)22-2)14-7-5-4-6-8-14/h4-11,17,20H,3,12-13H2,1-2H3/t17-/m1/s1
InChIKeyVHYJIWTVQLEKIX-QGZVFWFLSA-N
XLogP3.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate (CID 125477745) is ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate is CCOC(=O)C[C@H](O)Cc1cc(-c2ccccc2)ccc1OC.
What is the InChIKey of ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate?
The InChIKey is VHYJIWTVQLEKIX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22O4/c1-3-23-19(21)13-17(20)12-16-11-15(9-10-18(16)22-2)14-7-5-4-6-8-14/h4-11,17,20H,3,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate?
ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate has a molecular weight of 314.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate is sourced from PubChem (CID 125477745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).