ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate

C20H15FO4 — CID 755636

IUPACethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H15FO4/c1-2-25-20(24)17-16(11-12-7-9-13(21)10-8-12)18(22)14-5-3-4-6-15(14)19(17)23/h3-10H,2,11H2,1H3
InChIKeyLFEASAQKZPZJMF-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.31
Rot. Bonds4

About ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate

ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate (PubChem CID 755636) has the molecular formula C20H15FO4 and a molecular weight of 338.33 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
PubChem CID755636
Molecular FormulaC20H15FO4
Molecular Weight338.33 g/mol
Exact Mass338.10
IUPAC Nameethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H15FO4/c1-2-25-20(24)17-16(11-12-7-9-13(21)10-8-12)18(22)14-5-3-4-6-15(14)19(17)23/h3-10H,2,11H2,1H3
InChIKeyLFEASAQKZPZJMF-UHFFFAOYSA-N
XLogP3.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-benzoylbenzoate
CID 221768
7-Deoxykalafungin
CID 25189112
7-Deoxyfrenolicin B
CID 25189383
Pyranonaphthoquinone (PNQ) lactone, 11k
CID 42618245
Pyranonaphthoquinone (PNQ) lactone, 11m
CID 42618247
3-(3,4-Dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl)-propionic acid ethyl ester
CID 44301128
ethyl 3-oxo-4H-naphthalene-2-carboxylate
CID 44347874
Benzylidene-benzoylacetic acid ethyl ester
CID 140230
Ethyl (3-methyl-1,4-dioxo-1,4-dhydro-2-naphthyl)acetate
CID 611429
Ethyl 3-(naphthalen-8-yl)-3-oxopropanoate
CID 2760157
(1R,3S)-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 15406676
Benzyl 2-(3-chloro-1,4-dioxo-2-naphthyl)-3-oxo-butanoate
CID 487110

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate (CID 755636) is ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate is CCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate?
The InChIKey is LFEASAQKZPZJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO4/c1-2-25-20(24)17-16(11-12-7-9-13(21)10-8-12)18(22)14-5-3-4-6-15(14)19(17)23/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate?
ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate has a molecular weight of 338.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methyl]-1,4-dioxonaphthalene-2-carboxylate is sourced from PubChem (CID 755636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).