(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate

C19H20O4 — CID 102488196

IUPAC(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCC(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O4/c1-14(18(20)15-6-4-3-5-7-15)12-13-23-19(21)16-8-10-17(22-2)11-9-16/h3-11,14H,12-13H2,1-2H3
InChIKeyUGNHEPHRXYKTCA-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.76
Rot. Bonds7

About (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate

(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate (PubChem CID 102488196) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate.

Molecular Properties

Compound Name(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate
PubChem CID102488196
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCC(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H20O4/c1-14(18(20)15-6-4-3-5-7-15)12-13-23-19(21)16-8-10-17(22-2)11-9-16/h3-11,14H,12-13H2,1-2H3
InChIKeyUGNHEPHRXYKTCA-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
5-amino-1-(4-methoxyphenyl)-2-methylpentan-1-one
CID 116613517
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
3,4-dichlorobutyl 4-methoxybenzoate
CID 164744091
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
2-(3-methylbutylamino)ethyl 4-methoxybenzoate
CID 82532040
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
CID 23253601
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate?
The IUPAC name of (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate (CID 102488196) is (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate.
What is the SMILES notation for (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate?
The canonical SMILES for (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate is COc1ccc(C(=O)OCCC(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate?
The InChIKey is UGNHEPHRXYKTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-14(18(20)15-6-4-3-5-7-15)12-13-23-19(21)16-8-10-17(22-2)11-9-16/h3-11,14H,12-13H2,1-2H3.
What are the key properties of (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate?
(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate has a molecular weight of 312.37 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate is sourced from PubChem (CID 102488196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).