(2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid

C22H22O4 — CID 67031242

IUPAC(2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid
SMILESCC[C@@](CCc1ccccc1)(Oc1ccc(-c2ccco2)cc1)C(=O)O
InChIInChI=1S/C22H22O4/c1-2-22(21(23)24,15-14-17-7-4-3-5-8-17)26-19-12-10-18(11-13-19)20-9-6-16-25-20/h3-13,16H,2,14-15H2,1H3,(H,23,24)/t22-/m0/s1
InChIKeyIOCKVKAEQPMKPC-QFIPXVFZSA-N
MW350.41 g/mol
LogP5.19
Rot. Bonds8

About (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid

(2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid (PubChem CID 67031242) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid
PubChem CID67031242
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid
SMILESCC[C@@](CCc1ccccc1)(Oc1ccc(-c2ccco2)cc1)C(=O)O
InChIInChI=1S/C22H22O4/c1-2-22(21(23)24,15-14-17-7-4-3-5-8-17)26-19-12-10-18(11-13-19)20-9-6-16-25-20/h3-13,16H,2,14-15H2,1H3,(H,23,24)/t22-/m0/s1
InChIKeyIOCKVKAEQPMKPC-QFIPXVFZSA-N
XLogP5.19
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid (CID 67031242) is (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid is CC[C@@](CCc1ccccc1)(Oc1ccc(-c2ccco2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid?
The InChIKey is IOCKVKAEQPMKPC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22O4/c1-2-22(21(23)24,15-14-17-7-4-3-5-8-17)26-19-12-10-18(11-13-19)20-9-6-16-25-20/h3-13,16H,2,14-15H2,1H3,(H,23,24)/t22-/m0/s1.
What are the key properties of (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid?
(2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid has a molecular weight of 350.41 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-[4-(furan-2-yl)phenoxy]-4-phenylbutanoic acid is sourced from PubChem (CID 67031242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).