(E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile

C70H62N4O13 — CID 162257895

IUPAC(E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)c2ccccc2O1.COC(=C1C2CC3CC(C2)CC1C3)c1cc(O)c(/C=C/C(=O)O)cc1C=O.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc(/C=C/C(=O)O)c(O)cc2C2(OC)OOC23C2CC4CC(C2)CC3C4)Oc2ccccc21
InChIInChI=1S/C35H30N2O7.C22H24O5.C13H8N2O/c1-37-30(19-36)28-17-26(42-32-6-4-3-5-27(28)32)9-7-22-16-23(8-10-33(39)40)31(38)18-29(22)35(41-2)34(43-44-35)24-12-20-11-21(14-24)15-25(34)13-20;1-27-22(21-15-5-12-4-13(7-15)8-16(21)6-12)18-10-19(24)14(2-3-20(25)26)9-17(18)11-23;1-9-6-12(10(7-14)8-15)11-4-2-3-5-13(11)16-9/h3-10,16-18,20-21,24-25,38H,11-15H2,2H3,(H,39,40);2-3,9-13,15-16,24H,4-8H2,1H3,(H,25,26);2-6H,1H3/b9-7+,10-8+,30-28+;3-2+,22-21-;
InChIKeyZYVNTGCTMZXOQN-IUQKPSKPSA-N
MW1167.28 g/mol
LogP13.49
Rot. Bonds11

About (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile

(E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile (PubChem CID 162257895) has the molecular formula C70H62N4O13 and a molecular weight of 1167.28 g/mol. Its IUPAC name is (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile
PubChem CID162257895
Molecular FormulaC70H62N4O13
Molecular Weight1167.28 g/mol
Exact Mass1166.43
IUPAC Name(E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)c2ccccc2O1.COC(=C1C2CC3CC(C2)CC1C3)c1cc(O)c(/C=C/C(=O)O)cc1C=O.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc(/C=C/C(=O)O)c(O)cc2C2(OC)OOC23C2CC4CC(C2)CC3C4)Oc2ccccc21
InChIInChI=1S/C35H30N2O7.C22H24O5.C13H8N2O/c1-37-30(19-36)28-17-26(42-32-6-4-3-5-27(28)32)9-7-22-16-23(8-10-33(39)40)31(38)18-29(22)35(41-2)34(43-44-35)24-12-20-11-21(14-24)15-25(34)13-20;1-27-22(21-15-5-12-4-13(7-15)8-16(21)6-12)18-10-19(24)14(2-3-20(25)26)9-17(18)11-23;1-9-6-12(10(7-14)8-15)11-4-2-3-5-13(11)16-9/h3-10,16-18,20-21,24-25,38H,11-15H2,2H3,(H,39,40);2-3,9-13,15-16,24H,4-8H2,1H3,(H,25,26);2-6H,1H3/b9-7+,10-8+,30-28+;3-2+,22-21-;
InChIKeyZYVNTGCTMZXOQN-IUQKPSKPSA-N
XLogP13.49
TPSA263.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.28
LogP ≤ 513.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile?
The IUPAC name of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile (CID 162257895) is (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile.
What is the SMILES notation for (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile?
The canonical SMILES for (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)c2ccccc2O1.COC(=C1C2CC3CC(C2)CC1C3)c1cc(O)c(/C=C/C(=O)O)cc1C=O.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc(/C=C/C(=O)O)c(O)cc2C2(OC)OOC23C2CC4CC(C2)CC3C4)Oc2ccccc21.
What is the InChIKey of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile?
The InChIKey is ZYVNTGCTMZXOQN-IUQKPSKPSA-N. The full InChI is InChI=1S/C35H30N2O7.C22H24O5.C13H8N2O/c1-37-30(19-36)28-17-26(42-32-6-4-3-5-27(28)32)9-7-22-16-23(8-10-33(39)40)31(38)18-29(22)35(41-2)34(43-44-35)24-12-20-11-21(14-24)15-25(34)13-20;1-27-22(21-15-5-12-4-13(7-15)8-16(21)6-12)18-10-19(24)14(2-3-20(25)26)9-17(18)11-23;1-9-6-12(10(7-14)8-15)11-4-2-3-5-13(11)16-9/h3-10,16-18,20-21,24-25,38H,11-15H2,2H3,(H,39,40);2-3,9-13,15-16,24H,4-8H2,1H3,(H,25,26);2-6H,1H3/b9-7+,10-8+,30-28+;3-2+,22-21-;.
What are the key properties of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile?
(E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile has a molecular weight of 1167.28 g/mol, XLogP of 13.49, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile is sourced from PubChem (CID 162257895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).