methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate

C18H17FO4 — CID 86890072

IUPACmethyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1OC(=O)CCc1cccc(F)c1
InChIInChI=1S/C18H17FO4/c1-12-6-8-16(15(10-12)18(21)22-2)23-17(20)9-7-13-4-3-5-14(19)11-13/h3-6,8,10-11H,7,9H2,1-2H3
InChIKeyOUTZNTXKMLWWES-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate

methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate (PubChem CID 86890072) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate
PubChem CID86890072
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Namemethyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1OC(=O)CCc1cccc(F)c1
InChIInChI=1S/C18H17FO4/c1-12-6-8-16(15(10-12)18(21)22-2)23-17(20)9-7-13-4-3-5-14(19)11-13/h3-6,8,10-11H,7,9H2,1-2H3
InChIKeyOUTZNTXKMLWWES-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.46
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 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370
(2-chlorophenyl) 3-(3-fluorophenyl)propanoate
CID 78829873
3-(3-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]propanamide
CID 43052444
methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
2-[(3-fluorophenyl)methoxy]-5-methylbenzoic acid
CID 60652984
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
(3-carbamoylphenyl) 3-(3-fluorophenyl)propanoate
CID 87014056
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
methyl 2-(4-fluorophenoxy)-5-methylbenzoate
CID 143796271
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31116362
methyl 2-[(3-methoxyphenyl)methoxy]-5-methylbenzoate
CID 112828222
3-(3-fluorophenyl)-N-(2-hydroxy-4-methylphenyl)propanamide
CID 127122015

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate?
The IUPAC name of methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate (CID 86890072) is methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate?
The canonical SMILES for methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate is COC(=O)c1cc(C)ccc1OC(=O)CCc1cccc(F)c1.
What is the InChIKey of methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate?
The InChIKey is OUTZNTXKMLWWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-12-6-8-16(15(10-12)18(21)22-2)23-17(20)9-7-13-4-3-5-14(19)11-13/h3-6,8,10-11H,7,9H2,1-2H3.
What are the key properties of methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate?
methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate has a molecular weight of 316.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate is sourced from PubChem (CID 86890072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).