ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate

C30H35FO6S — CID 58903103

IUPACethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OCCS(=O)(=O)CC)cc3C)c2)cc1F
InChIInChI=1S/C30H35FO6S/c1-5-35-29(32)13-11-24-10-12-26(19-28(24)31)37-20-23-8-7-9-25(18-23)30-21(3)16-27(17-22(30)4)36-14-15-38(33,34)6-2/h7-10,12,16-19H,5-6,11,13-15,20H2,1-4H3
InChIKeyPRYYAGCBFNSCNC-UHFFFAOYSA-N
MW542.67 g/mol
LogP6.00
Rot. Bonds13

About ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate

ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate (PubChem CID 58903103) has the molecular formula C30H35FO6S and a molecular weight of 542.67 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
PubChem CID58903103
Molecular FormulaC30H35FO6S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Nameethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OCCS(=O)(=O)CC)cc3C)c2)cc1F
InChIInChI=1S/C30H35FO6S/c1-5-35-29(32)13-11-24-10-12-26(19-28(24)31)37-20-23-8-7-9-25(18-23)30-21(3)16-27(17-22(30)4)36-14-15-38(33,34)6-2/h7-10,12,16-19H,5-6,11,13-15,20H2,1-4H3
InChIKeyPRYYAGCBFNSCNC-UHFFFAOYSA-N
XLogP6.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate (CID 58903103) is ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OCCS(=O)(=O)CC)cc3C)c2)cc1F.
What is the InChIKey of ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate?
The InChIKey is PRYYAGCBFNSCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FO6S/c1-5-35-29(32)13-11-24-10-12-26(19-28(24)31)37-20-23-8-7-9-25(18-23)30-21(3)16-27(17-22(30)4)36-14-15-38(33,34)6-2/h7-10,12,16-19H,5-6,11,13-15,20H2,1-4H3.
What are the key properties of ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate has a molecular weight of 542.67 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-[4-(2-ethylsulfonylethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate is sourced from PubChem (CID 58903103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).