diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate

C16H21FO5 — CID 135223452

IUPACdiethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H21FO5/c1-4-21-15(18)9-12(10-16(19)22-5-2)11-6-7-14(20-3)13(17)8-11/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyGPVKMCCJTKDCPG-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.82
Rot. Bonds8

About diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate

diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate (PubChem CID 135223452) has the molecular formula C16H21FO5 and a molecular weight of 312.34 g/mol. Its IUPAC name is diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate.

Molecular Properties

Compound Namediethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate
PubChem CID135223452
Molecular FormulaC16H21FO5
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Namediethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H21FO5/c1-4-21-15(18)9-12(10-16(19)22-5-2)11-6-7-14(20-3)13(17)8-11/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyGPVKMCCJTKDCPG-UHFFFAOYSA-N
XLogP2.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate?
The IUPAC name of diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate (CID 135223452) is diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate.
What is the SMILES notation for diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate?
The canonical SMILES for diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate is CCOC(=O)CC(CC(=O)OCC)c1ccc(OC)c(F)c1.
What is the InChIKey of diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate?
The InChIKey is GPVKMCCJTKDCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO5/c1-4-21-15(18)9-12(10-16(19)22-5-2)11-6-7-14(20-3)13(17)8-11/h6-8,12H,4-5,9-10H2,1-3H3.
What are the key properties of diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate?
diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate has a molecular weight of 312.34 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(3-fluoro-4-methoxyphenyl)pentanedioate is sourced from PubChem (CID 135223452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).