but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran]

C22H23NO7 — CID 70530502

IUPACbut-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran]
SMILESCOc1cc2c(cc1OC)C1(CNC2)Cc2ccccc2O1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H19NO3.C4H4O4/c1-20-16-7-13-10-19-11-18(14(13)8-17(16)21-2)9-12-5-3-4-6-15(12)22-18;5-3(6)1-2-4(7)8/h3-8,19H,9-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHYWALXREIUZTRZ-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.35
Rot. Bonds4

About but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran]

but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran] (PubChem CID 70530502) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran].

Molecular Properties

Compound Namebut-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran]
PubChem CID70530502
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namebut-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran]
SMILESCOc1cc2c(cc1OC)C1(CNC2)Cc2ccccc2O1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H19NO3.C4H4O4/c1-20-16-7-13-10-19-11-18(14(13)8-17(16)21-2)9-12-5-3-4-6-15(12)22-18;5-3(6)1-2-4(7)8/h3-8,19H,9-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHYWALXREIUZTRZ-UHFFFAOYSA-N
XLogP2.35
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran]?
The IUPAC name of but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran] (CID 70530502) is but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran].
What is the SMILES notation for but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran]?
The canonical SMILES for but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran] is COc1cc2c(cc1OC)C1(CNC2)Cc2ccccc2O1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran]?
The InChIKey is HYWALXREIUZTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3.C4H4O4/c1-20-16-7-13-10-19-11-18(14(13)8-17(16)21-2)9-12-5-3-4-6-15(12)22-18;5-3(6)1-2-4(7)8/h3-8,19H,9-11H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran]?
but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran] has a molecular weight of 413.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinoline-4,2'-3H-1-benzofuran] is sourced from PubChem (CID 70530502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).