diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate

C22H32BrFO4 — CID 86758611

IUPACdiethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate
SMILESCCCCCCCCC(Cc1ccc(Br)cc1F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H32BrFO4/c1-4-7-8-9-10-11-14-22(20(25)27-5-2,21(26)28-6-3)16-17-12-13-18(23)15-19(17)24/h12-13,15H,4-11,14,16H2,1-3H3
InChIKeyJHBDJJRLPMTPOP-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.99
Rot. Bonds13

About diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate

diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate (PubChem CID 86758611) has the molecular formula C22H32BrFO4 and a molecular weight of 459.40 g/mol. Its IUPAC name is diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate
PubChem CID86758611
Molecular FormulaC22H32BrFO4
Molecular Weight459.40 g/mol
Exact Mass458.15
IUPAC Namediethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate
SMILESCCCCCCCCC(Cc1ccc(Br)cc1F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H32BrFO4/c1-4-7-8-9-10-11-14-22(20(25)27-5-2,21(26)28-6-3)16-17-12-13-18(23)15-19(17)24/h12-13,15H,4-11,14,16H2,1-3H3
InChIKeyJHBDJJRLPMTPOP-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-Dimethyl 2-(4-bromophenyl)propanedioate
CID 21750597
Ethyl 2-(4-bromo-3-fluorophenyl)acetate
CID 71757032
Ethyl 4-bromo-2-fluoro-beta-oxobenzenepropanoate
CID 21265618
Ethyl 2-(4-bromophenyl)-2-fluoroacetate
CID 105514100
Diethyl 4-bromophenylmalonate
CID 10519382
Ethyl 3-(4-bromophenyl)-3-fluoropropanoate
CID 12566386
ethyl (E)-2-acetyl-3,5-bis(4-bromophenyl)-2-fluoropent-4-enoate
CID 132489155
trans-Ethyl 2-(4-bromo-3-fluoro-phenyl)cyclopropanecarboxylate
CID 134431007
Dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate
CID 16723289
Diethyl 2-(2-bromobenzyl)malonate
CID 12853296
2-((3-Bromo-5-fluorophenyl)methyl)-3-methoxy-3-oxopropanoic acid
CID 103973437
3-(4-Bromo-3-fluorophenyl)-2,2-dimethylpropanoic acid
CID 117439529

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate?
The IUPAC name of diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate (CID 86758611) is diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate.
What is the SMILES notation for diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate?
The canonical SMILES for diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate is CCCCCCCCC(Cc1ccc(Br)cc1F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate?
The InChIKey is JHBDJJRLPMTPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrFO4/c1-4-7-8-9-10-11-14-22(20(25)27-5-2,21(26)28-6-3)16-17-12-13-18(23)15-19(17)24/h12-13,15H,4-11,14,16H2,1-3H3.
What are the key properties of diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate?
diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate has a molecular weight of 459.40 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-bromo-2-fluorophenyl)methyl]-2-octylpropanedioate is sourced from PubChem (CID 86758611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).