methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate

C18H18O4 — CID 13255232

IUPACmethyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cccc(CC(C)=O)c1OCc1ccccc1
InChIInChI=1S/C18H18O4/c1-13(19)11-15-9-6-10-16(18(20)21-2)17(15)22-12-14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3
InChIKeyPELVPDUWRYEICM-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.18
Rot. Bonds6

About methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate

methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate (PubChem CID 13255232) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
PubChem CID13255232
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cccc(CC(C)=O)c1OCc1ccccc1
InChIInChI=1S/C18H18O4/c1-13(19)11-15-9-6-10-16(18(20)21-2)17(15)22-12-14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3
InChIKeyPELVPDUWRYEICM-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate
CID 177153579
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate
CID 59509768
methyl 5-chloro-3-fluoro-2-phenylmethoxybenzoate
CID 164895372
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate?
The IUPAC name of methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate (CID 13255232) is methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate is COC(=O)c1cccc(CC(C)=O)c1OCc1ccccc1.
What is the InChIKey of methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate?
The InChIKey is PELVPDUWRYEICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13(19)11-15-9-6-10-16(18(20)21-2)17(15)22-12-14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate?
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate has a molecular weight of 298.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate is sourced from PubChem (CID 13255232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).