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

C17H21BrF2O4 — CID 91702933

IUPAC4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C17H21BrF2O4/c1-2-3-4-5-8-23-16(21)6-7-17(22)24-11-13-14(19)9-12(18)10-15(13)20/h9-10H,2-8,11H2,1H3
InChIKeyNBBGSANNSIPBDC-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.67
Rot. Bonds10

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

4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate (PubChem CID 91702933) has the molecular formula C17H21BrF2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate
PubChem CID91702933
Molecular FormulaC17H21BrF2O4
Molecular Weight407.25 g/mol
Exact Mass406.06
IUPAC Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C17H21BrF2O4/c1-2-3-4-5-8-23-16(21)6-7-17(22)24-11-13-14(19)9-12(18)10-15(13)20/h9-10H,2-8,11H2,1H3
InChIKeyNBBGSANNSIPBDC-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.67
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-hexyl 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-hexyl butanedioate?
The IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate (CID 91702933) is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate.
What is the SMILES notation for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate?
The canonical SMILES for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate is CCCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate?
The InChIKey is NBBGSANNSIPBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2O4/c1-2-3-4-5-8-23-16(21)6-7-17(22)24-11-13-14(19)9-12(18)10-15(13)20/h9-10H,2-8,11H2,1H3.
What are the key properties of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate?
4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-hexyl butanedioate has a molecular weight of 407.25 g/mol, XLogP of 4.67, 10 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-hexyl butanedioate is sourced from PubChem (CID 91702933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).