2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide

C40H37N2O8+ — CID 160937673

IUPAC2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide
SMILESCN(CCOc1ccc([C@@H]2c3ccc(O)cc3OC[C@@H]2c2ccccc2)cc1)C(=O)COc1ccc2c(c1)C=[N+](C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C40H36N2O8/c1-41(38(46)24-49-31-13-15-32-27(19-31)22-42(40(32)47)35-16-10-28(43)20-36(35)45)17-18-48-30-11-7-26(8-12-30)39-33-14-9-29(44)21-37(33)50-23-34(39)25-5-3-2-4-6-25/h2-9,11-15,19,21-22,34-35,39H,10,16-18,20,23-24H2,1H3/p+1/t34-,35?,39-/m1/s1
InChIKeyDDOQHROHNXMCKY-JQCNZCBESA-O
MW673.74 g/mol
LogP4.89
Rot. Bonds10

About 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide

2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide (PubChem CID 160937673) has the molecular formula C40H37N2O8+ and a molecular weight of 673.74 g/mol. Its IUPAC name is 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide
PubChem CID160937673
Molecular FormulaC40H37N2O8+
Molecular Weight673.74 g/mol
Exact Mass673.25
IUPAC Name2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide
SMILESCN(CCOc1ccc([C@@H]2c3ccc(O)cc3OC[C@@H]2c2ccccc2)cc1)C(=O)COc1ccc2c(c1)C=[N+](C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C40H36N2O8/c1-41(38(46)24-49-31-13-15-32-27(19-31)22-42(40(32)47)35-16-10-28(43)20-36(35)45)17-18-48-30-11-7-26(8-12-30)39-33-14-9-29(44)21-37(33)50-23-34(39)25-5-3-2-4-6-25/h2-9,11-15,19,21-22,34-35,39H,10,16-18,20,23-24H2,1H3/p+1/t34-,35?,39-/m1/s1
InChIKeyDDOQHROHNXMCKY-JQCNZCBESA-O
XLogP4.89
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.74
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide?
The IUPAC name of 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide (CID 160937673) is 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide?
The canonical SMILES for 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide is CN(CCOc1ccc([C@@H]2c3ccc(O)cc3OC[C@@H]2c2ccccc2)cc1)C(=O)COc1ccc2c(c1)C=[N+](C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide?
The InChIKey is DDOQHROHNXMCKY-JQCNZCBESA-O. The full InChI is InChI=1S/C40H36N2O8/c1-41(38(46)24-49-31-13-15-32-27(19-31)22-42(40(32)47)35-16-10-28(43)20-36(35)45)17-18-48-30-11-7-26(8-12-30)39-33-14-9-29(44)21-37(33)50-23-34(39)25-5-3-2-4-6-25/h2-9,11-15,19,21-22,34-35,39H,10,16-18,20,23-24H2,1H3/p+1/t34-,35?,39-/m1/s1.
What are the key properties of 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide?
2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide has a molecular weight of 673.74 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dioxocyclohexyl)-1-oxoisoindol-2-ium-5-yl]oxy-N-[2-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]-N-methylacetamide is sourced from PubChem (CID 160937673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).