methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate

C14H10F2O6 — CID 160825064

IUPACmethyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C14H10F2O6/c1-21-10(18)3-2-9(17)7-4-6-5-8(15)12(19)11(16)13(6)22-14(7)20/h4-5,19H,2-3H2,1H3
InChIKeyLTHAASSMYGPSCU-UHFFFAOYSA-N
MW312.22 g/mol
LogP1.91
Rot. Bonds4

About methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate

methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate (PubChem CID 160825064) has the molecular formula C14H10F2O6 and a molecular weight of 312.22 g/mol. Its IUPAC name is methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate
PubChem CID160825064
Molecular FormulaC14H10F2O6
Molecular Weight312.22 g/mol
Exact Mass312.04
IUPAC Namemethyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O
InChIInChI=1S/C14H10F2O6/c1-21-10(18)3-2-9(17)7-4-6-5-8(15)12(19)11(16)13(6)22-14(7)20/h4-5,19H,2-3H2,1H3
InChIKeyLTHAASSMYGPSCU-UHFFFAOYSA-N
XLogP1.91
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate
CID 56927770
6,8-difluoro-7-hydroxy-3-propan-2-ylchromen-2-one
CID 130353462
6,8-difluoro-7-hydroxy-2-oxo-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]chromene-3-carboxamide
CID 118289672
6,8-difluoro-7-hydroxy-2-oxo-N-[(2S,3S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
CID 123155556
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate
CID 141416717
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate (CID 160825064) is methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O.
What is the InChIKey of methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate?
The InChIKey is LTHAASSMYGPSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O6/c1-21-10(18)3-2-9(17)7-4-6-5-8(15)12(19)11(16)13(6)22-14(7)20/h4-5,19H,2-3H2,1H3.
What are the key properties of methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate?
methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate has a molecular weight of 312.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6,8-difluoro-7-hydroxy-2-oxochromen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 160825064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).