methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate

C14H17FO4 — CID 11448548

IUPACmethyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate
SMILESCOC(=O)CCCC1(c2ccc(F)cc2)OCCO1
InChIInChI=1S/C14H17FO4/c1-17-13(16)3-2-8-14(18-9-10-19-14)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3
InChIKeyRIHUULLOFMRSPU-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.37
Rot. Bonds5

About methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate

methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate (PubChem CID 11448548) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate
PubChem CID11448548
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Namemethyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate
SMILESCOC(=O)CCCC1(c2ccc(F)cc2)OCCO1
InChIInChI=1S/C14H17FO4/c1-17-13(16)3-2-8-14(18-9-10-19-14)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3
InChIKeyRIHUULLOFMRSPU-UHFFFAOYSA-N
XLogP2.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate?
The IUPAC name of methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate (CID 11448548) is methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate?
The canonical SMILES for methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate is COC(=O)CCCC1(c2ccc(F)cc2)OCCO1.
What is the InChIKey of methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate?
The InChIKey is RIHUULLOFMRSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-17-13(16)3-2-8-14(18-9-10-19-14)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3.
What are the key properties of methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate?
methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate has a molecular weight of 268.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]butanoate is sourced from PubChem (CID 11448548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).