methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate

C18H18O4 — CID 86314561

IUPACmethyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
SMILESCOC(=O)[C@H](CC=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-21-18(20)17(11-12-19)15-7-9-16(10-8-15)22-13-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3/t17-/m1/s1
InChIKeyANNFUQJVOWDOJC-QGZVFWFLSA-N
MW298.34 g/mol
LogP3.11
Rot. Bonds7

About methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate

methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate (PubChem CID 86314561) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
PubChem CID86314561
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
SMILESCOC(=O)[C@H](CC=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-21-18(20)17(11-12-19)15-7-9-16(10-8-15)22-13-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3/t17-/m1/s1
InChIKeyANNFUQJVOWDOJC-QGZVFWFLSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-benzylphenyl)-4-oxobutanoate
CID 142839906
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
3-hydroxy-3-(4-phenylmethoxyphenyl)propanal
CID 114795255
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
methyl 3-hydroxy-4-methyl-2-[1-(4-phenylmethoxyphenyl)ethyl]pentanoate
CID 67666709
2-[4-[(2-methylphenyl)methoxy]phenyl]-4-oxobutanoic acid
CID 87985760
methyl 2-(methylsulfanylmethylideneamino)-2-(4-phenylmethoxyphenyl)acetate
CID 15012359
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate?
The IUPAC name of methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate (CID 86314561) is methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate.
What is the SMILES notation for methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate?
The canonical SMILES for methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate is COC(=O)[C@H](CC=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate?
The InChIKey is ANNFUQJVOWDOJC-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-18(20)17(11-12-19)15-7-9-16(10-8-15)22-13-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3/t17-/m1/s1.
What are the key properties of methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate?
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate has a molecular weight of 298.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate is sourced from PubChem (CID 86314561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).