1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate

C19H26F2O4 — CID 91712994

IUPAC1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCc1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C19H26F2O4/c1-4-6-17(13(2)3)25-19(23)8-5-7-18(22)24-12-14-9-10-15(20)16(21)11-14/h9-11,13,17H,4-8,12H2,1-3H3
InChIKeyCZNDNEAIMQVIDR-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.55
Rot. Bonds10

About 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate

1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate (PubChem CID 91712994) has the molecular formula C19H26F2O4 and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
PubChem CID91712994
Molecular FormulaC19H26F2O4
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCc1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C19H26F2O4/c1-4-6-17(13(2)3)25-19(23)8-5-7-18(22)24-12-14-9-10-15(20)16(21)11-14/h9-11,13,17H,4-8,12H2,1-3H3
InChIKeyCZNDNEAIMQVIDR-UHFFFAOYSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The IUPAC name of 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate (CID 91712994) is 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The canonical SMILES for 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate is CCCC(OC(=O)CCCC(=O)OCc1ccc(F)c(F)c1)C(C)C.
What is the InChIKey of 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The InChIKey is CZNDNEAIMQVIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O4/c1-4-6-17(13(2)3)25-19(23)8-5-7-18(22)24-12-14-9-10-15(20)16(21)11-14/h9-11,13,17H,4-8,12H2,1-3H3.
What are the key properties of 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate has a molecular weight of 356.41 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3,4-difluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91712994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).