ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate

C18H19FO4 — CID 18174704

IUPACethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate
SMILESCCOC(=O)CCCC(O)C(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C18H19FO4/c1-2-23-17(21)9-5-8-16(20)18(22)14-10-11-15(19)13-7-4-3-6-12(13)14/h3-4,6-7,10-11,16,20H,2,5,8-9H2,1H3
InChIKeyKWRQHRJMPSNUJF-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.26
Rot. Bonds7

About ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate

ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate (PubChem CID 18174704) has the molecular formula C18H19FO4 and a molecular weight of 318.34 g/mol. Its IUPAC name is ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate
PubChem CID18174704
Molecular FormulaC18H19FO4
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Nameethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate
SMILESCCOC(=O)CCCC(O)C(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C18H19FO4/c1-2-23-17(21)9-5-8-16(20)18(22)14-10-11-15(19)13-7-4-3-6-12(13)14/h3-4,6-7,10-11,16,20H,2,5,8-9H2,1H3
InChIKeyKWRQHRJMPSNUJF-UHFFFAOYSA-N
XLogP3.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-(4-fluoronaphthalen-1-yl)acetate
CID 131631742
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 71469361
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
CID 146009845
ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
CID 24727649
ethyl butanoate;phthalic acid
CID 175043682
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
ethyl 5-hydroxy-4-naphthalen-1-ylhexanoate
CID 174829353

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate?
The IUPAC name of ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate (CID 18174704) is ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate.
What is the SMILES notation for ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate?
The canonical SMILES for ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate is CCOC(=O)CCCC(O)C(=O)c1ccc(F)c2ccccc12.
What is the InChIKey of ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate?
The InChIKey is KWRQHRJMPSNUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO4/c1-2-23-17(21)9-5-8-16(20)18(22)14-10-11-15(19)13-7-4-3-6-12(13)14/h3-4,6-7,10-11,16,20H,2,5,8-9H2,1H3.
What are the key properties of ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate?
ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate has a molecular weight of 318.34 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluoronaphthalen-1-yl)-5-hydroxy-6-oxohexanoate is sourced from PubChem (CID 18174704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).