benzyl 5-(4-methoxyphenyl)-2-oxopentanoate

C19H20O4 — CID 18370787

IUPACbenzyl 5-(4-methoxyphenyl)-2-oxopentanoate
SMILESCOc1ccc(CCCC(=O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H20O4/c1-22-17-12-10-15(11-13-17)8-5-9-18(20)19(21)23-14-16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3
InChIKeyMFKWVGWXOIGNOZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.33
Rot. Bonds8

About benzyl 5-(4-methoxyphenyl)-2-oxopentanoate

benzyl 5-(4-methoxyphenyl)-2-oxopentanoate (PubChem CID 18370787) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is benzyl 5-(4-methoxyphenyl)-2-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-(4-methoxyphenyl)-2-oxopentanoate
PubChem CID18370787
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Namebenzyl 5-(4-methoxyphenyl)-2-oxopentanoate
SMILESCOc1ccc(CCCC(=O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H20O4/c1-22-17-12-10-15(11-13-17)8-5-9-18(20)19(21)23-14-16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3
InChIKeyMFKWVGWXOIGNOZ-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-oxo-8-phenyloctanoate
CID 18371042
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
3-O-benzyl 1-O-methyl 2-[1-amino-3-(4-methoxyphenyl)propylidene]propanedioate
CID 57363379
benzyl 2-oxodecanoate
CID 18370296
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-O-[(4-methoxyphenyl)methoxycarbonyloxymethyl] 1-O-(phenylmethoxycarbonyloxymethyl) oxalate
CID 123421696
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-methoxyphenyl)-2-oxopentanoate?
The IUPAC name of benzyl 5-(4-methoxyphenyl)-2-oxopentanoate (CID 18370787) is benzyl 5-(4-methoxyphenyl)-2-oxopentanoate.
What is the SMILES notation for benzyl 5-(4-methoxyphenyl)-2-oxopentanoate?
The canonical SMILES for benzyl 5-(4-methoxyphenyl)-2-oxopentanoate is COc1ccc(CCCC(=O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 5-(4-methoxyphenyl)-2-oxopentanoate?
The InChIKey is MFKWVGWXOIGNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-22-17-12-10-15(11-13-17)8-5-9-18(20)19(21)23-14-16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3.
What are the key properties of benzyl 5-(4-methoxyphenyl)-2-oxopentanoate?
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate has a molecular weight of 312.37 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-methoxyphenyl)-2-oxopentanoate is sourced from PubChem (CID 18370787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).