3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid

C26H26O4 — CID 155132304

IUPAC3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCOc1cc(C)c(-c2cccc([C@@H]3Cc4cc(CCC(=O)O)ccc4O3)c2)c(C)c1
InChIInChI=1S/C26H26O4/c1-16-11-22(29-3)12-17(2)26(16)20-6-4-5-19(14-20)24-15-21-13-18(8-10-25(27)28)7-9-23(21)30-24/h4-7,9,11-14,24H,8,10,15H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKeyBDAZCQCJDVOEHY-DEOSSOPVSA-N
MW402.49 g/mol
LogP5.67
Rot. Bonds6

About 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid

3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (PubChem CID 155132304) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
PubChem CID155132304
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCOc1cc(C)c(-c2cccc([C@@H]3Cc4cc(CCC(=O)O)ccc4O3)c2)c(C)c1
InChIInChI=1S/C26H26O4/c1-16-11-22(29-3)12-17(2)26(16)20-6-4-5-19(14-20)24-15-21-13-18(8-10-25(27)28)7-9-23(21)30-24/h4-7,9,11-14,24H,8,10,15H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKeyBDAZCQCJDVOEHY-DEOSSOPVSA-N
XLogP5.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (CID 155132304) is 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid is COc1cc(C)c(-c2cccc([C@@H]3Cc4cc(CCC(=O)O)ccc4O3)c2)c(C)c1.
What is the InChIKey of 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The InChIKey is BDAZCQCJDVOEHY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26O4/c1-16-11-22(29-3)12-17(2)26(16)20-6-4-5-19(14-20)24-15-21-13-18(8-10-25(27)28)7-9-23(21)30-24/h4-7,9,11-14,24H,8,10,15H2,1-3H3,(H,27,28)/t24-/m0/s1.
What are the key properties of 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid has a molecular weight of 402.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[3-(4-methoxy-2,6-dimethylphenyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 155132304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).