methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate

C18H18O4 — CID 14995040

IUPACmethyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate
SMILESCOC(=O)c1cccc(CC(C)C(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C18H18O4/c1-12(17(20)14-6-8-16(19)9-7-14)10-13-4-3-5-15(11-13)18(21)22-2/h3-9,11-12,19H,10H2,1-2H3
InChIKeyBDXXDQXJDIWIMF-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.24
Rot. Bonds5

About methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate

methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate (PubChem CID 14995040) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate
PubChem CID14995040
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate
SMILESCOC(=O)c1cccc(CC(C)C(=O)c2ccc(O)cc2)c1
InChIInChI=1S/C18H18O4/c1-12(17(20)14-6-8-16(19)9-7-14)10-13-4-3-5-15(11-13)18(21)22-2/h3-9,11-12,19H,10H2,1-2H3
InChIKeyBDXXDQXJDIWIMF-UHFFFAOYSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]benzoate
CID 70592210
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
methyl 3-[5-(4-hydroxyphenyl)-3,3-dimethyl-5-oxopentyl]benzoate
CID 14995046
fluoro 3-(2-methylpropyl)benzoate
CID 176661814
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
CID 144688794
methyl 3-propylbenzoate
CID 12861009
methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate
CID 124572671
methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
CID 176845562
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate?
The IUPAC name of methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate (CID 14995040) is methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate?
The canonical SMILES for methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate is COC(=O)c1cccc(CC(C)C(=O)c2ccc(O)cc2)c1.
What is the InChIKey of methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate?
The InChIKey is BDXXDQXJDIWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12(17(20)14-6-8-16(19)9-7-14)10-13-4-3-5-15(11-13)18(21)22-2/h3-9,11-12,19H,10H2,1-2H3.
What are the key properties of methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate?
methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-hydroxyphenyl)-2-methyl-3-oxopropyl]benzoate is sourced from PubChem (CID 14995040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).