2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C30H34O6S — CID 146948845

IUPAC2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C30H34O6S/c1-20-14-26(35-12-5-13-37(3,33)34)15-21(2)30(20)24-7-4-6-22(16-24)8-9-23-10-11-27-25(18-29(31)32)19-36-28(27)17-23/h4,6-7,10-11,14-17,25H,5,8-9,12-13,18-19H2,1-3H3,(H,31,32)/t25-/m1/s1
InChIKeyAIIFSCQSZOCUOU-RUZDIDTESA-N
MW522.66 g/mol
LogP5.52
Rot. Bonds11

About 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 146948845) has the molecular formula C30H34O6S and a molecular weight of 522.66 g/mol. Its IUPAC name is 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID146948845
Molecular FormulaC30H34O6S
Molecular Weight522.66 g/mol
Exact Mass522.21
IUPAC Name2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C30H34O6S/c1-20-14-26(35-12-5-13-37(3,33)34)15-21(2)30(20)24-7-4-6-22(16-24)8-9-23-10-11-27-25(18-29(31)32)19-36-28(27)17-23/h4,6-7,10-11,14-17,25H,5,8-9,12-13,18-19H2,1-3H3,(H,31,32)/t25-/m1/s1
InChIKeyAIIFSCQSZOCUOU-RUZDIDTESA-N
XLogP5.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 146948845) is 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.
What is the InChIKey of 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is AIIFSCQSZOCUOU-RUZDIDTESA-N. The full InChI is InChI=1S/C30H34O6S/c1-20-14-26(35-12-5-13-37(3,33)34)15-21(2)30(20)24-7-4-6-22(16-24)8-9-23-10-11-27-25(18-29(31)32)19-36-28(27)17-23/h4,6-7,10-11,14-17,25H,5,8-9,12-13,18-19H2,1-3H3,(H,31,32)/t25-/m1/s1.
What are the key properties of 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 522.66 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 146948845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).