(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid

C33H32O4 — CID 142647896

IUPAC(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid
SMILESCCc1cc(-c2c3ccccc3cc3oc(C)c(C)c23)cc(CC)c1O[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H32O4/c1-5-23-17-26(31-27-15-11-10-14-25(27)19-28-30(31)20(3)21(4)36-28)18-24(6-2)32(23)37-29(33(34)35)16-22-12-8-7-9-13-22/h7-15,17-19,29H,5-6,16H2,1-4H3,(H,34,35)/t29-/m1/s1
InChIKeyDWOMPSCXCSDNJW-GDLZYMKVSA-N
MW492.62 g/mol
LogP8.07
Rot. Bonds8

About (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid

(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid (PubChem CID 142647896) has the molecular formula C33H32O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid
PubChem CID142647896
Molecular FormulaC33H32O4
Molecular Weight492.62 g/mol
Exact Mass492.23
IUPAC Name(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid
SMILESCCc1cc(-c2c3ccccc3cc3oc(C)c(C)c23)cc(CC)c1O[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H32O4/c1-5-23-17-26(31-27-15-11-10-14-25(27)19-28-30(31)20(3)21(4)36-28)18-24(6-2)32(23)37-29(33(34)35)16-22-12-8-7-9-13-22/h7-15,17-19,29H,5-6,16H2,1-4H3,(H,34,35)/t29-/m1/s1
InChIKeyDWOMPSCXCSDNJW-GDLZYMKVSA-N
XLogP8.07
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid with MolForge

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Related Compounds

methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoate
CID 70158528
methyl (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-ethylphenoxy]-3-phenylpropanoate
CID 70157499
2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2-propylphenoxy]-3-phenylpropanoic acid
CID 22665457
(2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid
CID 10299285
(2R)-3-(4-ethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100530574
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327
2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
CID 57197188
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100525101
2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
CID 71544681
3-(4-butylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241307

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid (CID 142647896) is (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid is CCc1cc(-c2c3ccccc3cc3oc(C)c(C)c23)cc(CC)c1O[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid?
The InChIKey is DWOMPSCXCSDNJW-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H32O4/c1-5-23-17-26(31-27-15-11-10-14-25(27)19-28-30(31)20(3)21(4)36-28)18-24(6-2)32(23)37-29(33(34)35)16-22-12-8-7-9-13-22/h7-15,17-19,29H,5-6,16H2,1-4H3,(H,34,35)/t29-/m1/s1.
What are the key properties of (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid?
(2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid has a molecular weight of 492.62 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,3-dimethylbenzo[f][1]benzofuran-4-yl)-2,6-diethylphenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 142647896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).