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

C16H19BrF2O4 — CID 91702932

IUPAC4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C16H19BrF2O4/c1-2-3-4-7-22-15(20)5-6-16(21)23-10-12-13(18)8-11(17)9-14(12)19/h8-9H,2-7,10H2,1H3
InChIKeyHLWXQLBRZCEJRR-UHFFFAOYSA-N
MW393.22 g/mol
LogP4.28
Rot. Bonds9

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

4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate (PubChem CID 91702932) has the molecular formula C16H19BrF2O4 and a molecular weight of 393.22 g/mol. Its IUPAC name is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate
PubChem CID91702932
Molecular FormulaC16H19BrF2O4
Molecular Weight393.22 g/mol
Exact Mass392.04
IUPAC Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C16H19BrF2O4/c1-2-3-4-7-22-15(20)5-6-16(21)23-10-12-13(18)8-11(17)9-14(12)19/h8-9H,2-7,10H2,1H3
InChIKeyHLWXQLBRZCEJRR-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 hexyl ester
CID 91702933

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate?
The IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate (CID 91702932) is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate.
What is the SMILES notation for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate?
The canonical SMILES for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate is CCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate?
The InChIKey is HLWXQLBRZCEJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2O4/c1-2-3-4-7-22-15(20)5-6-16(21)23-10-12-13(18)8-11(17)9-14(12)19/h8-9H,2-7,10H2,1H3.
What are the key properties of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate?
4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-pentyl butanedioate has a molecular weight of 393.22 g/mol, XLogP of 4.28, 9 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-pentyl butanedioate is sourced from PubChem (CID 91702932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).