4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate

C17H13BrF2O4 — CID 91733722

IUPAC4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCc2c(F)cc(Br)cc2F)cc1
InChIInChI=1S/C17H13BrF2O4/c1-2-23-16(21)10-3-5-11(6-4-10)17(22)24-9-13-14(19)7-12(18)8-15(13)20/h3-8H,2,9H2,1H3
InChIKeyNGELAPXOKTXNOP-UHFFFAOYSA-N
MW399.19 g/mol
LogP4.26
Rot. Bonds5

About 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate

4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate (PubChem CID 91733722) has the molecular formula C17H13BrF2O4 and a molecular weight of 399.19 g/mol. Its IUPAC name is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate
PubChem CID91733722
Molecular FormulaC17H13BrF2O4
Molecular Weight399.19 g/mol
Exact Mass398.00
IUPAC Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCc2c(F)cc(Br)cc2F)cc1
InChIInChI=1S/C17H13BrF2O4/c1-2-23-16(21)10-3-5-11(6-4-10)17(22)24-9-13-14(19)7-12(18)8-15(13)20/h3-8H,2,9H2,1H3
InChIKeyNGELAPXOKTXNOP-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate (CID 91733722) is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)OCc2c(F)cc(Br)cc2F)cc1.
What is the InChIKey of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate?
The InChIKey is NGELAPXOKTXNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2O4/c1-2-23-16(21)10-3-5-11(6-4-10)17(22)24-9-13-14(19)7-12(18)8-15(13)20/h3-8H,2,9H2,1H3.
What are the key properties of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate?
4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate has a molecular weight of 399.19 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-ethyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91733722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).