methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate

C18H17FO4 — CID 18693708

IUPACmethyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2ccc(OC(C)=O)cc2)c(F)c1
InChIInChI=1S/C18H17FO4/c1-11(18(21)22-3)14-6-9-16(17(19)10-14)13-4-7-15(8-5-13)23-12(2)20/h4-11H,1-3H3
InChIKeyPPSZEZRRJWMPME-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.69
Rot. Bonds4

About methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate

methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate (PubChem CID 18693708) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate
PubChem CID18693708
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Namemethyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2ccc(OC(C)=O)cc2)c(F)c1
InChIInChI=1S/C18H17FO4/c1-11(18(21)22-3)14-6-9-16(17(19)10-14)13-4-7-15(8-5-13)23-12(2)20/h4-11H,1-3H3
InChIKeyPPSZEZRRJWMPME-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate
CID 46779996
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
methyl 2-[3-fluoro-4-[4-[(3-phenyl-1,2-oxazol-5-yl)amino]phenyl]phenyl]propanoate
CID 164669444
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
methyl 2-(3,4-diphenylphenyl)propanoate
CID 139706154
methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate
CID 155551448
methyl 2-[4-[3-(cyclohexylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoate
CID 90036113
2,3-dihydro-1H-inden-5-yl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69402955
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
methyl 2-(6-fluoronaphthalen-2-yl)propanoate
CID 70591707
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate?
The IUPAC name of methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate (CID 18693708) is methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate?
The canonical SMILES for methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate is COC(=O)C(C)c1ccc(-c2ccc(OC(C)=O)cc2)c(F)c1.
What is the InChIKey of methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate?
The InChIKey is PPSZEZRRJWMPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-11(18(21)22-3)14-6-9-16(17(19)10-14)13-4-7-15(8-5-13)23-12(2)20/h4-11H,1-3H3.
What are the key properties of methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate?
methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate has a molecular weight of 316.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate is sourced from PubChem (CID 18693708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).