bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate

C139H105NO43 — CID 162107369

IUPACbis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESCC(C)COC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.CC(O)CCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.CCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC1CCCCC1.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC1CCCCC1.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCc1ccccn1.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)Oc1ccccc1
InChIInChI=1S/C21H13NO6.2C21H18O6.C21H12O6.C19H16O7.C19H16O6.C17H12O6/c23-16(10-18(24)27-11-12-5-3-4-8-22-12)17-9-15-19(25)13-6-1-2-7-14(13)20(26)21(15)28-17;3*22-16(11-18(23)26-12-6-2-1-3-7-12)17-10-15-19(24)13-8-4-5-9-14(13)20(25)21(15)27-17;1-10(20)6-7-25-16(22)9-14(21)15-8-13-17(23)11-4-2-3-5-12(11)18(24)19(13)26-15;1-10(2)9-24-16(21)8-14(20)15-7-13-17(22)11-5-3-4-6-12(11)18(23)19(13)25-15;1-2-22-14(19)8-12(18)13-7-11-15(20)9-5-3-4-6-10(9)16(21)17(11)23-13/h1-9H,10-11H2;2*4-5,8-10,12H,1-3,6-7,11H2;1-10H,11H2;2-5,8,10,20H,6-7,9H2,1H3;3-7,10H,8-9H2,1-2H3;3-7H,2,8H2,1H3
InChIKeyZFRKIXBLVKIVKA-UHFFFAOYSA-N
MW2477.33 g/mol
LogP19.97
Rot. Bonds32

About bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate

bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (PubChem CID 162107369) has the molecular formula C139H105NO43 and a molecular weight of 2477.33 g/mol. Its IUPAC name is bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Namebis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
PubChem CID162107369
Molecular FormulaC139H105NO43
Molecular Weight2477.33 g/mol
Exact Mass2475.61
IUPAC Namebis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESCC(C)COC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.CC(O)CCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.CCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC1CCCCC1.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC1CCCCC1.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCc1ccccn1.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)Oc1ccccc1
InChIInChI=1S/C21H13NO6.2C21H18O6.C21H12O6.C19H16O7.C19H16O6.C17H12O6/c23-16(10-18(24)27-11-12-5-3-4-8-22-12)17-9-15-19(25)13-6-1-2-7-14(13)20(26)21(15)28-17;3*22-16(11-18(23)26-12-6-2-1-3-7-12)17-10-15-19(24)13-8-4-5-9-14(13)20(25)21(15)27-17;1-10(20)6-7-25-16(22)9-14(21)15-8-13-17(23)11-4-2-3-5-12(11)18(24)19(13)26-15;1-10(2)9-24-16(21)8-14(20)15-7-13-17(22)11-5-3-4-6-12(11)18(23)19(13)25-15;1-2-22-14(19)8-12(18)13-7-11-15(20)9-5-3-4-6-10(9)16(21)17(11)23-13/h1-9H,10-11H2;2*4-5,8-10,12H,1-3,6-7,11H2;1-10H,11H2;2-5,8,10,20H,6-7,9H2,1H3;3-7,10H,8-9H2,1-2H3;3-7H,2,8H2,1H3
InChIKeyZFRKIXBLVKIVKA-UHFFFAOYSA-N
XLogP19.97
TPSA667.67 Ų
H-Bond Donors1
H-Bond Acceptors44
Rotatable Bonds32
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002477.33
LogP ≤ 519.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate with MolForge

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Related Compounds

oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 126741228
2-phenylmethoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 118584401
2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129088934
6-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyhexanoic acid
CID 129088954
5-[2-[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxyethoxy]-5-oxopentanoic acid
CID 139393968
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
cyclooctyl 2-pyridin-2-ylacetate
CID 15055568
propanamide;pyridin-2-ylmethyl 3-oxobutanoate
CID 175608980
sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
CID 175262999
2-cyclohexyl-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
CID 38671683
ethoxybenzene;3-methylbutyl 2-phenylacetate
CID 174913465

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The IUPAC name of bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (CID 162107369) is bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.
What is the SMILES notation for bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The canonical SMILES for bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is CC(C)COC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.CC(O)CCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.CCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC1CCCCC1.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC1CCCCC1.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OCc1ccccn1.O=C(CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)Oc1ccccc1.
What is the InChIKey of bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The InChIKey is ZFRKIXBLVKIVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO6.2C21H18O6.C21H12O6.C19H16O7.C19H16O6.C17H12O6/c23-16(10-18(24)27-11-12-5-3-4-8-22-12)17-9-15-19(25)13-6-1-2-7-14(13)20(26)21(15)28-17;3*22-16(11-18(23)26-12-6-2-1-3-7-12)17-10-15-19(24)13-8-4-5-9-14(13)20(25)21(15)27-17;1-10(20)6-7-25-16(22)9-14(21)15-8-13-17(23)11-4-2-3-5-12(11)18(24)19(13)26-15;1-10(2)9-24-16(21)8-14(20)15-7-13-17(22)11-5-3-4-6-12(11)18(23)19(13)25-15;1-2-22-14(19)8-12(18)13-7-11-15(20)9-5-3-4-6-10(9)16(21)17(11)23-13/h1-9H,10-11H2;2*4-5,8-10,12H,1-3,6-7,11H2;1-10H,11H2;2-5,8,10,20H,6-7,9H2,1H3;3-7,10H,8-9H2,1-2H3;3-7H,2,8H2,1H3.
What are the key properties of bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate has a molecular weight of 2477.33 g/mol, XLogP of 19.97, 32 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate);ethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;3-hydroxybutyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;2-methylpropyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;phenyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate;pyridin-2-ylmethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is sourced from PubChem (CID 162107369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).