methyl 3-(3-phenylpropanoyloxymethyl)benzoate

C18H18O4 — CID 78759984

IUPACmethyl 3-(3-phenylpropanoyloxymethyl)benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-21-18(20)16-9-5-8-15(12-16)13-22-17(19)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3
InChIKeyHZLCONAYVZRPDR-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.15
Rot. Bonds6

About methyl 3-(3-phenylpropanoyloxymethyl)benzoate

methyl 3-(3-phenylpropanoyloxymethyl)benzoate (PubChem CID 78759984) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 3-(3-phenylpropanoyloxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-phenylpropanoyloxymethyl)benzoate
PubChem CID78759984
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 3-(3-phenylpropanoyloxymethyl)benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-21-18(20)16-9-5-8-15(12-16)13-22-17(19)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3
InChIKeyHZLCONAYVZRPDR-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
azane;benzyl 3-phenylpropanoate
CID 175136325
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155
benzyl propanoate;methyl benzoate
CID 70307580
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
benzamide;methyl 3-phenylpropanoate
CID 154677392
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-(2-phenylmethoxycarbonylprop-2-enyl)benzoate
CID 11045115

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-phenylpropanoyloxymethyl)benzoate?
The IUPAC name of methyl 3-(3-phenylpropanoyloxymethyl)benzoate (CID 78759984) is methyl 3-(3-phenylpropanoyloxymethyl)benzoate.
What is the SMILES notation for methyl 3-(3-phenylpropanoyloxymethyl)benzoate?
The canonical SMILES for methyl 3-(3-phenylpropanoyloxymethyl)benzoate is COC(=O)c1cccc(COC(=O)CCc2ccccc2)c1.
What is the InChIKey of methyl 3-(3-phenylpropanoyloxymethyl)benzoate?
The InChIKey is HZLCONAYVZRPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-18(20)16-9-5-8-15(12-16)13-22-17(19)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3.
What are the key properties of methyl 3-(3-phenylpropanoyloxymethyl)benzoate?
methyl 3-(3-phenylpropanoyloxymethyl)benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-phenylpropanoyloxymethyl)benzoate is sourced from PubChem (CID 78759984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).