benzyl 3-(3-methoxy-3-oxopropyl)benzoate

C18H18O4 — CID 155731050

IUPACbenzyl 3-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-21-17(19)11-10-14-8-5-9-16(12-14)18(20)22-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3
InChIKeyKCMFOCIXHDFKFZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.15
Rot. Bonds6

About benzyl 3-(3-methoxy-3-oxopropyl)benzoate

benzyl 3-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 155731050) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzyl 3-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namebenzyl 3-(3-methoxy-3-oxopropyl)benzoate
PubChem CID155731050
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namebenzyl 3-(3-methoxy-3-oxopropyl)benzoate
SMILESCOC(=O)CCc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-21-17(19)11-10-14-8-5-9-16(12-14)18(20)22-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3
InChIKeyKCMFOCIXHDFKFZ-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

methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
benzamide;methyl 3-phenylpropanoate
CID 154677392
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl benzoate
CID 2345
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-[[bis(dimethylamino)methylideneamino]methyl]benzoate;hydroiodide
CID 111099749
benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of benzyl 3-(3-methoxy-3-oxopropyl)benzoate (CID 155731050) is benzyl 3-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for benzyl 3-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for benzyl 3-(3-methoxy-3-oxopropyl)benzoate is COC(=O)CCc1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is KCMFOCIXHDFKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-17(19)11-10-14-8-5-9-16(12-14)18(20)22-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3.
What are the key properties of benzyl 3-(3-methoxy-3-oxopropyl)benzoate?
benzyl 3-(3-methoxy-3-oxopropyl)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 benzyl 3-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 155731050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).