3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate

C18H16BrFO4 — CID 91733577

IUPAC3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate
SMILESCC(C)COC(=O)c1cccc(C(=O)Oc2ccc(F)cc2Br)c1
InChIInChI=1S/C18H16BrFO4/c1-11(2)10-23-17(21)12-4-3-5-13(8-12)18(22)24-16-7-6-14(20)9-15(16)19/h3-9,11H,10H2,1-2H3
InChIKeyVDQQAFYESLIENV-UHFFFAOYSA-N
MW395.22 g/mol
LogP4.62
Rot. Bonds5

About 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate

3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate (PubChem CID 91733577) has the molecular formula C18H16BrFO4 and a molecular weight of 395.22 g/mol. Its IUPAC name is 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate
PubChem CID91733577
Molecular FormulaC18H16BrFO4
Molecular Weight395.22 g/mol
Exact Mass394.02
IUPAC Name3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate
SMILESCC(C)COC(=O)c1cccc(C(=O)Oc2ccc(F)cc2Br)c1
InChIInChI=1S/C18H16BrFO4/c1-11(2)10-23-17(21)12-4-3-5-13(8-12)18(22)24-16-7-6-14(20)9-15(16)19/h3-9,11H,10H2,1-2H3
InChIKeyVDQQAFYESLIENV-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91733619
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
2-methylpropyl 3-aminobenzoate
CID 15914844
(2-bromo-4-fluorophenyl) 4-methoxybenzoate
CID 530779
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17171240
2-O-(2-bromo-4-fluorophenyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6424057
(2-bromo-4-fluorophenyl) butanoate
CID 537734

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate (CID 91733577) is 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate is CC(C)COC(=O)c1cccc(C(=O)Oc2ccc(F)cc2Br)c1.
What is the InChIKey of 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate?
The InChIKey is VDQQAFYESLIENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO4/c1-11(2)10-23-17(21)12-4-3-5-13(8-12)18(22)24-16-7-6-14(20)9-15(16)19/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate?
3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate has a molecular weight of 395.22 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-bromo-4-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91733577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).