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

C29H31FO7S — CID 23642299

IUPAC2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C29H31FO7S/c1-18-12-26(35-10-5-11-38(3,33)34)29(30)19(2)28(18)21-7-4-6-20(13-21)16-36-23-8-9-24-22(14-27(31)32)17-37-25(24)15-23/h4,6-9,12-13,15,22H,5,10-11,14,16-17H2,1-3H3,(H,31,32)/t22-/m1/s1
InChIKeyTZRMVMQZTUFNGG-JOCHJYFZSA-N
MW542.63 g/mol
LogP5.45
Rot. Bonds11

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

2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23642299) has the molecular formula C29H31FO7S and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23642299
Molecular FormulaC29H31FO7S
Molecular Weight542.63 g/mol
Exact Mass542.18
IUPAC Name2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C29H31FO7S/c1-18-12-26(35-10-5-11-38(3,33)34)29(30)19(2)28(18)21-7-4-6-20(13-21)16-36-23-8-9-24-22(14-27(31)32)17-37-25(24)15-23/h4,6-9,12-13,15,22H,5,10-11,14,16-17H2,1-3H3,(H,31,32)/t22-/m1/s1
InChIKeyTZRMVMQZTUFNGG-JOCHJYFZSA-N
XLogP5.45
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.45
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-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23642299) is 2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.
What is the InChIKey of 2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is TZRMVMQZTUFNGG-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31FO7S/c1-18-12-26(35-10-5-11-38(3,33)34)29(30)19(2)28(18)21-7-4-6-20(13-21)16-36-23-8-9-24-22(14-27(31)32)17-37-25(24)15-23/h4,6-9,12-13,15,22H,5,10-11,14,16-17H2,1-3H3,(H,31,32)/t22-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 542.63 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23642299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).