dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate

C21H15F7O8 — CID 71492896

IUPACdimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate
SMILESCOC(=O)c1cc2c(c(C(=O)OC)c1O)-c1ccc(OC)cc1OC2(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H15F7O8/c1-33-8-4-5-9-12(6-8)36-18(32,19(22,23)20(24,25)21(26,27)28)11-7-10(16(30)34-2)15(29)14(13(9)11)17(31)35-3/h4-7,29,32H,1-3H3
InChIKeyBOYFTMPAZVPRPI-UHFFFAOYSA-N
MW528.33 g/mol
LogP4.01
Rot. Bonds5

About dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate

dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate (PubChem CID 71492896) has the molecular formula C21H15F7O8 and a molecular weight of 528.33 g/mol. Its IUPAC name is dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate
PubChem CID71492896
Molecular FormulaC21H15F7O8
Molecular Weight528.33 g/mol
Exact Mass528.07
IUPAC Namedimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate
SMILESCOC(=O)c1cc2c(c(C(=O)OC)c1O)-c1ccc(OC)cc1OC2(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H15F7O8/c1-33-8-4-5-9-12(6-8)36-18(32,19(22,23)20(24,25)21(26,27)28)11-7-10(16(30)34-2)15(29)14(13(9)11)17(31)35-3/h4-7,29,32H,1-3H3
InChIKeyBOYFTMPAZVPRPI-UHFFFAOYSA-N
XLogP4.01
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.33
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate with MolForge

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Related Compounds

dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxynaphtho[1,2-c]isochromene-8,10-dicarboxylate
CID 71493068
dimethyl 2-bromo-6,9-dihydroxy-6-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate
CID 71492712
(2R)-2-hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
CID 744444
2-hydroxy-7-methoxy-2-(1,1,2,2-tetrafluoroethyl)-3H-chromen-4-one
CID 2849054
2,2-dibromo-6-methoxy-1-benzofuran-3-one
CID 5325532
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
methyl 4-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635550
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate?
The IUPAC name of dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate (CID 71492896) is dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate.
What is the SMILES notation for dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate?
The canonical SMILES for dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate is COC(=O)c1cc2c(c(C(=O)OC)c1O)-c1ccc(OC)cc1OC2(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate?
The InChIKey is BOYFTMPAZVPRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7O8/c1-33-8-4-5-9-12(6-8)36-18(32,19(22,23)20(24,25)21(26,27)28)11-7-10(16(30)34-2)15(29)14(13(9)11)17(31)35-3/h4-7,29,32H,1-3H3.
What are the key properties of dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate?
dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate has a molecular weight of 528.33 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(1,1,2,2,3,3,3-heptafluoropropyl)-6,9-dihydroxy-3-methoxybenzo[c]chromene-8,10-dicarboxylate is sourced from PubChem (CID 71492896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).