methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate

C12H13FO4 — CID 135066200

IUPACmethyl 2-acetyloxy-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)OC(C)=O
InChIInChI=1S/C12H13FO4/c1-8(14)17-11(12(15)16-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3
InChIKeyWQHYRMHSHXBEIZ-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.47
Rot. Bonds4

About methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate

methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate (PubChem CID 135066200) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-(4-fluorophenyl)propanoate
PubChem CID135066200
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namemethyl 2-acetyloxy-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)OC(C)=O
InChIInChI=1S/C12H13FO4/c1-8(14)17-11(12(15)16-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3
InChIKeyWQHYRMHSHXBEIZ-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
(+-)-3-Phenyllactic acid
CID 3848
3-Phenyllactic acid, (S)-
CID 444718
Ethyl 3-phenylpropionate
CID 16237
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Butyl phenylacetate
CID 31210
Propyl phenylacetate
CID 221641
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
Pentyl phenylacetate
CID 98492

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate (CID 135066200) is methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate is COC(=O)C(Cc1ccc(F)cc1)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate?
The InChIKey is WQHYRMHSHXBEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-8(14)17-11(12(15)16-2)7-9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate?
methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate has a molecular weight of 240.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 135066200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).