methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate

C17H16O4 — CID 134845595

IUPACmethyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
SMILESCOC(=O)c1ccc(CCC(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C17H16O4/c1-21-17(20)14-8-7-13(16(19)11-14)9-10-15(18)12-5-3-2-4-6-12/h2-8,11,19H,9-10H2,1H3
InChIKeyNDLCQLXNNKMOFM-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.99
Rot. Bonds5

About methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate

methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate (PubChem CID 134845595) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
PubChem CID134845595
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namemethyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
SMILESCOC(=O)c1ccc(CCC(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C17H16O4/c1-21-17(20)14-8-7-13(16(19)11-14)9-10-15(18)12-5-3-2-4-6-12/h2-8,11,19H,9-10H2,1H3
InChIKeyNDLCQLXNNKMOFM-UHFFFAOYSA-N
XLogP2.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
3-(2-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 13045747
methyl 3-hydroxy-4-(methylsulfanylmethyl)benzoate
CID 13383875
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
3-[2-hydroxy-5-(4-methoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19922000
3-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955
3-(1-methoxynaphthalen-2-yl)-1-phenylpropan-1-one
CID 14472243
3-[2,6-dihydroxy-3-(methoxymethyl)phenyl]-1-phenylpropan-1-one
CID 171615163

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate?
The IUPAC name of methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate (CID 134845595) is methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate?
The canonical SMILES for methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate is COC(=O)c1ccc(CCC(=O)c2ccccc2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate?
The InChIKey is NDLCQLXNNKMOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-21-17(20)14-8-7-13(16(19)11-14)9-10-15(18)12-5-3-2-4-6-12/h2-8,11,19H,9-10H2,1H3.
What are the key properties of methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate?
methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate has a molecular weight of 284.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate is sourced from PubChem (CID 134845595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).