2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile

C64H58N4O9 — CID 161277866

IUPAC2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)c2ccccc2O1.COC(=C1C2CC3CC(C2)CC1C3)c1cc(O)ccc1C=O.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(O)cc2C2(OC)OOC23C2CC4CC(C2)CC3C4)Oc2ccccc21
InChIInChI=1S/C32H28N2O5.C19H22O3.C13H8N2O/c1-34-29(18-33)27-17-25(37-30-6-4-3-5-26(27)30)10-8-21-7-9-24(35)16-28(21)32(36-2)31(38-39-32)22-12-19-11-20(14-22)15-23(31)13-19;1-22-19(17-9-16(21)3-2-13(17)10-20)18-14-5-11-4-12(7-14)8-15(18)6-11;1-9-6-12(10(7-14)8-15)11-4-2-3-5-13(11)16-9/h3-10,16-17,19-20,22-23,35H,11-15H2,2H3;2-3,9-12,14-15,21H,4-8H2,1H3;2-6H,1H3/b10-8+,29-27+;19-18-;
InChIKeyVERJKZGJENNTOF-LLYKVNQZSA-N
MW1027.19 g/mol
LogP13.29
Rot. Bonds7

About 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile

2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile (PubChem CID 161277866) has the molecular formula C64H58N4O9 and a molecular weight of 1027.19 g/mol. Its IUPAC name is 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile
PubChem CID161277866
Molecular FormulaC64H58N4O9
Molecular Weight1027.19 g/mol
Exact Mass1026.42
IUPAC Name2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)c2ccccc2O1.COC(=C1C2CC3CC(C2)CC1C3)c1cc(O)ccc1C=O.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(O)cc2C2(OC)OOC23C2CC4CC(C2)CC3C4)Oc2ccccc21
InChIInChI=1S/C32H28N2O5.C19H22O3.C13H8N2O/c1-34-29(18-33)27-17-25(37-30-6-4-3-5-26(27)30)10-8-21-7-9-24(35)16-28(21)32(36-2)31(38-39-32)22-12-19-11-20(14-22)15-23(31)13-19;1-22-19(17-9-16(21)3-2-13(17)10-20)18-14-5-11-4-12(7-14)8-15(18)6-11;1-9-6-12(10(7-14)8-15)11-4-2-3-5-13(11)16-9/h3-10,16-17,19-20,22-23,35H,11-15H2,2H3;2-3,9-12,14-15,21H,4-8H2,1H3;2-6H,1H3/b10-8+,29-27+;19-18-;
InChIKeyVERJKZGJENNTOF-LLYKVNQZSA-N
XLogP13.29
TPSA188.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.19
LogP ≤ 513.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile?
The IUPAC name of 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile (CID 161277866) is 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile?
The canonical SMILES for 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)c2ccccc2O1.COC(=C1C2CC3CC(C2)CC1C3)c1cc(O)ccc1C=O.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(O)cc2C2(OC)OOC23C2CC4CC(C2)CC3C4)Oc2ccccc21.
What is the InChIKey of 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile?
The InChIKey is VERJKZGJENNTOF-LLYKVNQZSA-N. The full InChI is InChI=1S/C32H28N2O5.C19H22O3.C13H8N2O/c1-34-29(18-33)27-17-25(37-30-6-4-3-5-26(27)30)10-8-21-7-9-24(35)16-28(21)32(36-2)31(38-39-32)22-12-19-11-20(14-22)15-23(31)13-19;1-22-19(17-9-16(21)3-2-13(17)10-20)18-14-5-11-4-12(7-14)8-15(18)6-11;1-9-6-12(10(7-14)8-15)11-4-2-3-5-13(11)16-9/h3-10,16-17,19-20,22-23,35H,11-15H2,2H3;2-3,9-12,14-15,21H,4-8H2,1H3;2-6H,1H3/b10-8+,29-27+;19-18-;.
What are the key properties of 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile?
2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile has a molecular weight of 1027.19 g/mol, XLogP of 13.29, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-adamantylidene(methoxy)methyl]-4-hydroxybenzaldehyde;(2E)-2-[2-[(E)-2-[4-hydroxy-2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]ethenyl]chromen-4-ylidene]-2-isocyanoacetonitrile;2-(2-methylchromen-4-ylidene)propanedinitrile is sourced from PubChem (CID 161277866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).