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

C32H38O7S — CID 66621525

IUPAC2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)c1
InChIInChI=1S/C32H38O7S/c1-5-23-16-27(37-13-8-14-40(4,35)36)17-24(6-2)31(23)25-10-7-9-22(15-25)19-38-26-11-12-28-29(21(3)32(33)34)20-39-30(28)18-26/h7,9-12,15-18,21,29H,5-6,8,13-14,19-20H2,1-4H3,(H,33,34)/t21?,29-/m0/s1
InChIKeyAFGIRQZBPOBLBQ-TXMUIZFDSA-N
MW566.72 g/mol
LogP6.07
Rot. Bonds13

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

2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 66621525) has the molecular formula C32H38O7S and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID66621525
Molecular FormulaC32H38O7S
Molecular Weight566.72 g/mol
Exact Mass566.23
IUPAC Name2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)c1
InChIInChI=1S/C32H38O7S/c1-5-23-16-27(37-13-8-14-40(4,35)36)17-24(6-2)31(23)25-10-7-9-22(15-25)19-38-26-11-12-28-29(21(3)32(33)34)20-39-30(28)18-26/h7,9-12,15-18,21,29H,5-6,8,13-14,19-20H2,1-4H3,(H,33,34)/t21?,29-/m0/s1
InChIKeyAFGIRQZBPOBLBQ-TXMUIZFDSA-N
XLogP6.07
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 66621525) is 2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is CCc1cc(OCCCS(C)(=O)=O)cc(CC)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)c1.
What is the InChIKey of 2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is AFGIRQZBPOBLBQ-TXMUIZFDSA-N. The full InChI is InChI=1S/C32H38O7S/c1-5-23-16-27(37-13-8-14-40(4,35)36)17-24(6-2)31(23)25-10-7-9-22(15-25)19-38-26-11-12-28-29(21(3)32(33)34)20-39-30(28)18-26/h7,9-12,15-18,21,29H,5-6,8,13-14,19-20H2,1-4H3,(H,33,34)/t21?,29-/m0/s1.
What are the key properties of 2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 566.72 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 66621525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).