ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate

C19H17FO7 — CID 102227903

IUPACethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1(c2cc(O)c(O)c(OC)c2)Cc2cc(F)ccc2OC1=O
InChIInChI=1S/C19H17FO7/c1-3-26-17(23)19(11-7-13(21)16(22)15(8-11)25-2)9-10-6-12(20)4-5-14(10)27-18(19)24/h4-8,21-22H,3,9H2,1-2H3
InChIKeySXACLHICCSARNS-UHFFFAOYSA-N
MW376.34 g/mol
LogP2.21
Rot. Bonds4

About ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate

ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate (PubChem CID 102227903) has the molecular formula C19H17FO7 and a molecular weight of 376.34 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate
PubChem CID102227903
Molecular FormulaC19H17FO7
Molecular Weight376.34 g/mol
Exact Mass376.10
IUPAC Nameethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1(c2cc(O)c(O)c(OC)c2)Cc2cc(F)ccc2OC1=O
InChIInChI=1S/C19H17FO7/c1-3-26-17(23)19(11-7-13(21)16(22)15(8-11)25-2)9-10-6-12(20)4-5-14(10)27-18(19)24/h4-8,21-22H,3,9H2,1-2H3
InChIKeySXACLHICCSARNS-UHFFFAOYSA-N
XLogP2.21
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate
CID 135070832
ethyl 2-amino-5,6-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 24977741
tert-butyl 6-bromo-2-(3,4-dihydroxy-5-methoxyphenyl)-3-oxo-1H-indene-2-carboxylate
CID 101444361
diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 50915872
ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 10085709
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl (3R)-3-amino-2-fluoro-3-(5-fluoro-2-methoxyphenyl)propanoate
CID 171241430
ethyl 2-amino-4,7-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 91306842
ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
CID 134927147
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
3-acetyl-3-(3,4-dihydroxy-2-methoxyphenyl)-4H-chromen-2-one
CID 135071035

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate (CID 102227903) is ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate is CCOC(=O)C1(c2cc(O)c(O)c(OC)c2)Cc2cc(F)ccc2OC1=O.
What is the InChIKey of ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate?
The InChIKey is SXACLHICCSARNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO7/c1-3-26-17(23)19(11-7-13(21)16(22)15(8-11)25-2)9-10-6-12(20)4-5-14(10)27-18(19)24/h4-8,21-22H,3,9H2,1-2H3.
What are the key properties of ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate?
ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate has a molecular weight of 376.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxy-5-methoxyphenyl)-6-fluoro-2-oxo-4H-chromene-3-carboxylate is sourced from PubChem (CID 102227903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).