methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate

C22H18FNO6 — CID 8741328

IUPACmethyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate
SMILESCOCCNc1oc2c(c1-c1ccc(C(=O)OC)cc1)c(=O)oc1ccc(F)cc12
InChIInChI=1S/C22H18FNO6/c1-27-10-9-24-20-17(12-3-5-13(6-4-12)21(25)28-2)18-19(30-20)15-11-14(23)7-8-16(15)29-22(18)26/h3-8,11,24H,9-10H2,1-2H3
InChIKeyNJRIMQFMAUWPCA-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.19
Rot. Bonds6

About methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate

methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate (PubChem CID 8741328) has the molecular formula C22H18FNO6 and a molecular weight of 411.39 g/mol. Its IUPAC name is methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate
PubChem CID8741328
Molecular FormulaC22H18FNO6
Molecular Weight411.39 g/mol
Exact Mass411.11
IUPAC Namemethyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate
SMILESCOCCNc1oc2c(c1-c1ccc(C(=O)OC)cc1)c(=O)oc1ccc(F)cc12
InChIInChI=1S/C22H18FNO6/c1-27-10-9-24-20-17(12-3-5-13(6-4-12)21(25)28-2)18-19(30-20)15-11-14(23)7-8-16(15)29-22(18)26/h3-8,11,24H,9-10H2,1-2H3
InChIKeyNJRIMQFMAUWPCA-UHFFFAOYSA-N
XLogP4.19
TPSA90.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxyethyl)amino]-6-methyl-3-(3,4,5-trimethoxyphenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462555
3-(4-fluorophenyl)-2-((2-methoxyethyl)amino)-8-methyl-4H-furo[3,2-c]chromen-4-one
CID 16462218
Dimethyl 2-(cyclohexylamino)-5-(4-fluorophenyl)furan-3,4-dicarboxylate
CID 12995889
Dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate
CID 102155952
Methyl 5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenyl-2-[4-(trifluoromethyl)phenyl]furan-3-carboxylate
CID 135054499
3-(2,3-dimethoxyphenyl)-2-((2-methoxyethyl)amino)-4H-furo[3,2-c]chromen-4-one
CID 8741325
2-((2-methoxyethyl)amino)-3-(3,4,5-trimethoxyphenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462075
2-((2-methoxyethyl)amino)-6-methyl-3-(2-nitrophenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462528
2-((2-methoxyethyl)amino)-6-methyl-3-(4-nitrophenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462530
2-((2-methoxyethyl)amino)-8-methyl-3-(3-nitrophenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462531
2-(Cyclohexylamino)-3-(4-nitrophenyl)-4h-furo[3,2-c]chromen-4-one
CID 11200525
2-(Cyclohexylamino)-3-(4-chlorophenyl)-4h-furo[3,2-c]chromen-4-one
CID 11280858

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate?
The IUPAC name of methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate (CID 8741328) is methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate.
What is the SMILES notation for methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate?
The canonical SMILES for methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate is COCCNc1oc2c(c1-c1ccc(C(=O)OC)cc1)c(=O)oc1ccc(F)cc12.
What is the InChIKey of methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate?
The InChIKey is NJRIMQFMAUWPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO6/c1-27-10-9-24-20-17(12-3-5-13(6-4-12)21(25)28-2)18-19(30-20)15-11-14(23)7-8-16(15)29-22(18)26/h3-8,11,24H,9-10H2,1-2H3.
What are the key properties of methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate?
methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate has a molecular weight of 411.39 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-fluoro-2-(2-methoxyethylamino)-4-oxofuro[3,2-c]chromen-3-yl]benzoate is sourced from PubChem (CID 8741328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).