4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate

C18H16BrFO4 — CID 91731523

IUPAC4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCc2cc(F)ccc2Br)cc1
InChIInChI=1S/C18H16BrFO4/c1-2-9-23-17(21)12-3-5-13(6-4-12)18(22)24-11-14-10-15(20)7-8-16(14)19/h3-8,10H,2,9,11H2,1H3
InChIKeyBNNHOTYCXQJOIJ-UHFFFAOYSA-N
MW395.22 g/mol
LogP4.51
Rot. Bonds6

About 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate

4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate (PubChem CID 91731523) has the molecular formula C18H16BrFO4 and a molecular weight of 395.22 g/mol. Its IUPAC name is 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate
PubChem CID91731523
Molecular FormulaC18H16BrFO4
Molecular Weight395.22 g/mol
Exact Mass394.02
IUPAC Name4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OCc2cc(F)ccc2Br)cc1
InChIInChI=1S/C18H16BrFO4/c1-2-9-23-17(21)12-3-5-13(6-4-12)18(22)24-11-14-10-15(20)7-8-16(14)19/h3-8,10H,2,9,11H2,1H3
InChIKeyBNNHOTYCXQJOIJ-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-bromobenzoate
CID 11894
Ethyl 3-bromobenzoate
CID 90488
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Pharacine
CID 10455912
Benzyl 4-bromobenzoate
CID 603177
Ethyl 2-bromobenzoate
CID 80186
Benzoic acid, 2-bromo-5-fluoro-, ethyl ester
CID 15037299
Ethyl 4-bromo-2-fluorobenzoate
CID 22031817
Ethyl 3-bromo-4-fluorobenzoate
CID 24770261
Methyl 3-bromo-4-(trifluoromethyl)benzoate
CID 10924040
3-Bromobenzyl benzoate
CID 44587012
Ethyl 4-bromobenzoate
CID 22043

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate (CID 91731523) is 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate is CCCOC(=O)c1ccc(C(=O)OCc2cc(F)ccc2Br)cc1.
What is the InChIKey of 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate?
The InChIKey is BNNHOTYCXQJOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO4/c1-2-9-23-17(21)12-3-5-13(6-4-12)18(22)24-11-14-10-15(20)7-8-16(14)19/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate?
4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate has a molecular weight of 395.22 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-propyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91731523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).