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

C15H17BrF2O4 — CID 91702931

IUPAC4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C15H17BrF2O4/c1-2-3-6-21-14(19)4-5-15(20)22-9-11-12(17)7-10(16)8-13(11)18/h7-8H,2-6,9H2,1H3
InChIKeyVXVCSVKUOJUFAG-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.89
Rot. Bonds8

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

4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate (PubChem CID 91702931) has the molecular formula C15H17BrF2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate
PubChem CID91702931
Molecular FormulaC15H17BrF2O4
Molecular Weight379.20 g/mol
Exact Mass378.03
IUPAC Name4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C15H17BrF2O4/c1-2-3-6-21-14(19)4-5-15(20)22-9-11-12(17)7-10(16)8-13(11)18/h7-8H,2-6,9H2,1H3
InChIKeyVXVCSVKUOJUFAG-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.89
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

Ethyl 4-bromo-2-fluorobenzoate
CID 22031817
Ethyl 4-bromo-3-fluorobenzoate
CID 20536505
Methyl 4-bromo-2,6-difluorobenzoate
CID 26343953
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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate?
The IUPAC name of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate (CID 91702931) is 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate.
What is the SMILES notation for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate?
The canonical SMILES for 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate is CCCCOC(=O)CCC(=O)OCc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate?
The InChIKey is VXVCSVKUOJUFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2O4/c1-2-3-6-21-14(19)4-5-15(20)22-9-11-12(17)7-10(16)8-13(11)18/h7-8H,2-6,9H2,1H3.
What are the key properties of 4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate?
4-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-butyl butanedioate has a molecular weight of 379.20 g/mol, XLogP of 3.89, 8 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-butyl butanedioate is sourced from PubChem (CID 91702931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).