ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate

C19H20O4 — CID 101466485

IUPACethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
SMILESCCOC(=O)c1cccc(C(CC(=O)OC)c2ccccc2)c1
InChIInChI=1S/C19H20O4/c1-3-23-19(21)16-11-7-10-15(12-16)17(13-18(20)22-2)14-8-5-4-6-9-14/h4-12,17H,3,13H2,1-2H3
InChIKeyYWSKBERJKJNXBZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.56
Rot. Bonds6

About ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate

ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate (PubChem CID 101466485) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
PubChem CID101466485
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
SMILESCCOC(=O)c1cccc(C(CC(=O)OC)c2ccccc2)c1
InChIInChI=1S/C19H20O4/c1-3-23-19(21)16-11-7-10-15(12-16)17(13-18(20)22-2)14-8-5-4-6-9-14/h4-12,17H,3,13H2,1-2H3
InChIKeyYWSKBERJKJNXBZ-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
diethyl benzene-1,3-dicarboxylate
CID 12491
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate
CID 139837900
ethyl 3-(2-phenylpropanoylamino)benzoate
CID 54084497
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate?
The IUPAC name of ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate (CID 101466485) is ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate.
What is the SMILES notation for ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate?
The canonical SMILES for ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate is CCOC(=O)c1cccc(C(CC(=O)OC)c2ccccc2)c1.
What is the InChIKey of ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate?
The InChIKey is YWSKBERJKJNXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-3-23-19(21)16-11-7-10-15(12-16)17(13-18(20)22-2)14-8-5-4-6-9-14/h4-12,17H,3,13H2,1-2H3.
What are the key properties of ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate?
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate is sourced from PubChem (CID 101466485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).