(3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate

C20H18FNO4 — CID 68848247

IUPAC(3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate
SMILESCOc1ccc(CCC(=O)CC(=O)OCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C20H18FNO4/c1-25-18-7-3-14(4-8-18)2-6-17(23)11-20(24)26-13-15-5-9-19(21)16(10-15)12-22/h3-5,7-10H,2,6,11,13H2,1H3
InChIKeyQVBYJICTSYLMFO-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.34
Rot. Bonds8

About (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate

(3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate (PubChem CID 68848247) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate.

Molecular Properties

Compound Name(3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate
PubChem CID68848247
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name(3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate
SMILESCOc1ccc(CCC(=O)CC(=O)OCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C20H18FNO4/c1-25-18-7-3-14(4-8-18)2-6-17(23)11-20(24)26-13-15-5-9-19(21)16(10-15)12-22/h3-5,7-10H,2,6,11,13H2,1H3
InChIKeyQVBYJICTSYLMFO-UHFFFAOYSA-N
XLogP3.34
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate
CID 68847873
2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 107880030
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
2-fluoro-5-[(3-methoxyphenyl)methoxymethyl]benzonitrile
CID 107882155
4-[(3-cyano-4-fluorophenyl)methoxy]benzamide
CID 103758758
ethyl 5-(6-methoxynaphthalen-2-yl)-3-oxopentanoate
CID 66687162
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
CID 103052515
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 103758787
1-(4-fluoro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974368

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate?
The IUPAC name of (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate (CID 68848247) is (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate.
What is the SMILES notation for (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate?
The canonical SMILES for (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate is COc1ccc(CCC(=O)CC(=O)OCc2ccc(F)c(C#N)c2)cc1.
What is the InChIKey of (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate?
The InChIKey is QVBYJICTSYLMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-25-18-7-3-14(4-8-18)2-6-17(23)11-20(24)26-13-15-5-9-19(21)16(10-15)12-22/h3-5,7-10H,2,6,11,13H2,1H3.
What are the key properties of (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate?
(3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate has a molecular weight of 355.37 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate is sourced from PubChem (CID 68848247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).