methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate

C15H13FO3 — CID 146006988

IUPACmethyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C15H13FO3/c1-19-15(18)9-8-14(17)12-6-7-13(16)11-5-3-2-4-10(11)12/h2-7H,8-9H2,1H3
InChIKeyIOBJCLORJBNNMY-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.11
Rot. Bonds4

About methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate

methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate (PubChem CID 146006988) has the molecular formula C15H13FO3 and a molecular weight of 260.26 g/mol. Its IUPAC name is methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
PubChem CID146006988
Molecular FormulaC15H13FO3
Molecular Weight260.26 g/mol
Exact Mass260.08
IUPAC Namemethyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C15H13FO3/c1-19-15(18)9-8-14(17)12-6-7-13(16)11-5-3-2-4-10(11)12/h2-7H,8-9H2,1H3
InChIKeyIOBJCLORJBNNMY-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82646447
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
3-amino-1-(4-fluoro-2,3-dimethoxyphenyl)propan-1-one
CID 117326576
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
methyl 3-(4-fluoronaphthalen-1-yl)butanoate
CID 171372858
methyl 8-oxo-8-perylen-3-yloctanoate
CID 86605550
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
1-(3-fluoro-2-methoxyphenyl)butan-1-one
CID 66969417
N'-acetyl-4-fluoronaphthalene-1-carbohydrazide
CID 114088219
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate (CID 146006988) is methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(F)c2ccccc12.
What is the InChIKey of methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate?
The InChIKey is IOBJCLORJBNNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3/c1-19-15(18)9-8-14(17)12-6-7-13(16)11-5-3-2-4-10(11)12/h2-7H,8-9H2,1H3.
What are the key properties of methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate?
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate has a molecular weight of 260.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate is sourced from PubChem (CID 146006988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).