4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate

C18H23BrF2O4 — CID 91702934

IUPAC4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C18H23BrF2O4/c1-2-3-4-5-6-9-24-17(22)7-8-18(23)25-12-14-15(20)10-13(19)11-16(14)21/h10-11H,2-9,12H2,1H3
InChIKeyLKQBGMYUHORXBI-UHFFFAOYSA-N
MW421.28 g/mol
LogP5.06
Rot. Bonds11

About 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate

4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate (PubChem CID 91702934) has the molecular formula C18H23BrF2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate
PubChem CID91702934
Molecular FormulaC18H23BrF2O4
Molecular Weight421.28 g/mol
Exact Mass420.07
IUPAC Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C18H23BrF2O4/c1-2-3-4-5-6-9-24-17(22)7-8-18(23)25-12-14-15(20)10-13(19)11-16(14)21/h10-11H,2-9,12H2,1H3
InChIKeyLKQBGMYUHORXBI-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.28
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate with MolForge

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Related Compounds

(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73356657
4-Bromo-3-fluorobenzyl acetate
CID 68743748
4-Bromobenzyl acetate
CID 11107126
4-Bromobenzyl 2,2,2-trifluoroacetate
CID 13184629
Succinic acid, 2,5-difluorobenzyl heptyl ester
CID 91702373
Succinic acid, 3,4-difluorobenzyl pentyl ester
CID 91702374
Succinic acid, 3,4-difluorobenzyl hexyl ester
CID 91702375
Succinic acid, butyl 2,5-difluorobenzyl ester
CID 91702376
Succinic acid, 2,5-difluorobenzyl pentyl ester
CID 91702377
Succinic acid, 4-bromo-2,6-difluorobenzyl propyl ester
CID 91702930
Succinic acid, 4-bromo-2,6-difluorobenzyl butyl ester
CID 91702931
Succinic acid, 4-bromo-2,6-difluorobenzyl pentyl ester
CID 91702932

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate?
The IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate (CID 91702934) is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate.
What is the SMILES notation for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate?
The canonical SMILES for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate is CCCCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate?
The InChIKey is LKQBGMYUHORXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF2O4/c1-2-3-4-5-6-9-24-17(22)7-8-18(23)25-12-14-15(20)10-13(19)11-16(14)21/h10-11H,2-9,12H2,1H3.
What are the key properties of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate?
4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-heptyl butanedioate has a molecular weight of 421.28 g/mol, XLogP of 5.06, 11 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-heptyl butanedioate is sourced from PubChem (CID 91702934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).