methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate

C19H17BrF2O4S — CID 135029215

IUPACmethyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate
SMILESCOC(=O)CC1(SCc2ccc(OC)cc2)Oc2ccc(Br)cc2C1(F)F
InChIInChI=1S/C19H17BrF2O4S/c1-24-14-6-3-12(4-7-14)11-27-18(10-17(23)25-2)19(21,22)15-9-13(20)5-8-16(15)26-18/h3-9H,10-11H2,1-2H3
InChIKeyNCYUTRPIWYSOHQ-UHFFFAOYSA-N
MW459.31 g/mol
LogP5.13
Rot. Bonds6

About methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate

methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate (PubChem CID 135029215) has the molecular formula C19H17BrF2O4S and a molecular weight of 459.31 g/mol. Its IUPAC name is methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate
PubChem CID135029215
Molecular FormulaC19H17BrF2O4S
Molecular Weight459.31 g/mol
Exact Mass458.00
IUPAC Namemethyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate
SMILESCOC(=O)CC1(SCc2ccc(OC)cc2)Oc2ccc(Br)cc2C1(F)F
InChIInChI=1S/C19H17BrF2O4S/c1-24-14-6-3-12(4-7-14)11-27-18(10-17(23)25-2)19(21,22)15-9-13(20)5-8-16(15)26-18/h3-9H,10-11H2,1-2H3
InChIKeyNCYUTRPIWYSOHQ-UHFFFAOYSA-N
XLogP5.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate with MolForge

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Related Compounds

methyl 2-(5-bromo-3,3-difluoro-1-benzofuran-2-id-2-yl)acetate;yttrium
CID 154709340
4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide
CID 138574517
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
CID 116873444
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776858
methyl 1-[(4-methoxyphenyl)methylsulfanyl]cyclopentane-1-carboxylate
CID 15814381
methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776119
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
methyl 2-[4-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]acetate
CID 55400234
4-bromo-2-[(4-methoxyphenyl)methyl]benzamide
CID 68508127
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132616673
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132618451

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate (CID 135029215) is methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate is COC(=O)CC1(SCc2ccc(OC)cc2)Oc2ccc(Br)cc2C1(F)F.
What is the InChIKey of methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate?
The InChIKey is NCYUTRPIWYSOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2O4S/c1-24-14-6-3-12(4-7-14)11-27-18(10-17(23)25-2)19(21,22)15-9-13(20)5-8-16(15)26-18/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate?
methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate has a molecular weight of 459.31 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-3,3-difluoro-2-[(4-methoxyphenyl)methylsulfanyl]-1-benzofuran-2-yl]acetate is sourced from PubChem (CID 135029215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).