methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate

C15H15FO4 — CID 155576328

IUPACmethyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cc2c(cc1F)CCCC2=O
InChIInChI=1S/C15H15FO4/c1-19-8-12(15(18)20-2)11-7-10-9(6-13(11)16)4-3-5-14(10)17/h6-8H,3-5H2,1-2H3/b12-8+
InChIKeySQBKLIRHHMRENO-XYOKQWHBSA-N
MW278.28 g/mol
LogP2.51
Rot. Bonds3

About methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate

methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate (PubChem CID 155576328) has the molecular formula C15H15FO4 and a molecular weight of 278.28 g/mol. Its IUPAC name is methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate
PubChem CID155576328
Molecular FormulaC15H15FO4
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Namemethyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1cc2c(cc1F)CCCC2=O
InChIInChI=1S/C15H15FO4/c1-19-8-12(15(18)20-2)11-7-10-9(6-13(11)16)4-3-5-14(10)17/h6-8H,3-5H2,1-2H3/b12-8+
InChIKeySQBKLIRHHMRENO-XYOKQWHBSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate (CID 155576328) is methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1cc2c(cc1F)CCCC2=O.
What is the InChIKey of methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate?
The InChIKey is SQBKLIRHHMRENO-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15FO4/c1-19-8-12(15(18)20-2)11-7-10-9(6-13(11)16)4-3-5-14(10)17/h6-8H,3-5H2,1-2H3/b12-8+.
What are the key properties of methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate?
methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate has a molecular weight of 278.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(3-fluoro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3-methoxyprop-2-enoate is sourced from PubChem (CID 155576328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).