2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H35FO7S — CID 135397863

IUPAC2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCCCS(=O)(=O)CCCF)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C31H35FO7S/c1-21-14-27(37-11-5-13-40(35,36)12-4-10-32)15-22(2)31(21)24-7-3-6-23(16-24)19-38-26-8-9-28-25(17-30(33)34)20-39-29(28)18-26/h3,6-9,14-16,18,25H,4-5,10-13,17,19-20H2,1-2H3,(H,33,34)/t25-/m1/s1
InChIKeyVEWLRNXFELGFJA-RUZDIDTESA-N
MW570.68 g/mol
LogP6.04
Rot. Bonds14

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

2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 135397863) has the molecular formula C31H35FO7S and a molecular weight of 570.68 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID135397863
Molecular FormulaC31H35FO7S
Molecular Weight570.68 g/mol
Exact Mass570.21
IUPAC Name2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCCCS(=O)(=O)CCCF)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C31H35FO7S/c1-21-14-27(37-11-5-13-40(35,36)12-4-10-32)15-22(2)31(21)24-7-3-6-23(16-24)19-38-26-8-9-28-25(17-30(33)34)20-39-29(28)18-26/h3,6-9,14-16,18,25H,4-5,10-13,17,19-20H2,1-2H3,(H,33,34)/t25-/m1/s1
InChIKeyVEWLRNXFELGFJA-RUZDIDTESA-N
XLogP6.04
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 56.04
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-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 135397863) is 2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCCCS(=O)(=O)CCCF)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.
What is the InChIKey of 2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is VEWLRNXFELGFJA-RUZDIDTESA-N. The full InChI is InChI=1S/C31H35FO7S/c1-21-14-27(37-11-5-13-40(35,36)12-4-10-32)15-22(2)31(21)24-7-3-6-23(16-24)19-38-26-8-9-28-25(17-30(33)34)20-39-29(28)18-26/h3,6-9,14-16,18,25H,4-5,10-13,17,19-20H2,1-2H3,(H,33,34)/t25-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 570.68 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[4-[3-(3-fluoropropylsulfonyl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 135397863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).