1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate

C15H18F2O4 — CID 91702376

IUPAC1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C15H18F2O4/c1-2-3-8-20-14(18)6-7-15(19)21-10-11-9-12(16)4-5-13(11)17/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyNCQKPWKJZMLAFK-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.13
Rot. Bonds8

About 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate

1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate (PubChem CID 91702376) has the molecular formula C15H18F2O4 and a molecular weight of 300.30 g/mol. Its IUPAC name is 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
PubChem CID91702376
Molecular FormulaC15H18F2O4
Molecular Weight300.30 g/mol
Exact Mass300.12
IUPAC Name1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C15H18F2O4/c1-2-3-8-20-14(18)6-7-15(19)21-10-11-9-12(16)4-5-13(11)17/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyNCQKPWKJZMLAFK-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.13
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

4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702626
4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate?
The IUPAC name of 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate (CID 91702376) is 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate is CCCCOC(=O)CCC(=O)OCc1cc(F)ccc1F.
What is the InChIKey of 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate?
The InChIKey is NCQKPWKJZMLAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O4/c1-2-3-8-20-14(18)6-7-15(19)21-10-11-9-12(16)4-5-13(11)17/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate?
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate has a molecular weight of 300.30 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate is sourced from PubChem (CID 91702376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).