(2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile

C36H38N4O3 — CID 167335092

IUPAC(2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(OCCN(CC)C2C=CC(C3C(=O)C(c4ccc(N(CC)CC)cc4)=C3O)C=C2)c2ccccc21
InChIInChI=1S/C36H38N4O3/c1-5-39(6-2)26-16-12-24(13-17-26)33-35(41)34(36(33)42)25-14-18-27(19-15-25)40(7-3)20-21-43-32-22-30(31(23-37)38-4)28-10-8-9-11-29(28)32/h8-19,25,27,32,34,41H,5-7,20-22H2,1-3H3/b31-30+
InChIKeyJAPQAQNATVJXBI-NVQSTNCTSA-N
MW574.73 g/mol
LogP6.75
Rot. Bonds11

About (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 167335092) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID167335092
Molecular FormulaC36H38N4O3
Molecular Weight574.73 g/mol
Exact Mass574.29
IUPAC Name(2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(OCCN(CC)C2C=CC(C3C(=O)C(c4ccc(N(CC)CC)cc4)=C3O)C=C2)c2ccccc21
InChIInChI=1S/C36H38N4O3/c1-5-39(6-2)26-16-12-24(13-17-26)33-35(41)34(36(33)42)25-14-18-27(19-15-25)40(7-3)20-21-43-32-22-30(31(23-37)38-4)28-10-8-9-11-29(28)32/h8-19,25,27,32,34,41H,5-7,20-22H2,1-3H3/b31-30+
InChIKeyJAPQAQNATVJXBI-NVQSTNCTSA-N
XLogP6.75
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 164729539
2-[[3-acetamido-4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4,5,6-tetrahydrochromene-2-carboxylate
CID 167335094
(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile
CID 140607598
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium
CID 170528938
[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123483711
7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile
CID 175090342
ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate
CID 123969468
2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide
CID 94806407
2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
CID 63180338
2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile
CID 132937104
(2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59700489
(2Z)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile;(2Z)-2-isocyano-2-[7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]acetonitrile
CID 161473366

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile (CID 167335092) is (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\CC(OCCN(CC)C2C=CC(C3C(=O)C(c4ccc(N(CC)CC)cc4)=C3O)C=C2)c2ccccc21.
What is the InChIKey of (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is JAPQAQNATVJXBI-NVQSTNCTSA-N. The full InChI is InChI=1S/C36H38N4O3/c1-5-39(6-2)26-16-12-24(13-17-26)33-35(41)34(36(33)42)25-14-18-27(19-15-25)40(7-3)20-21-43-32-22-30(31(23-37)38-4)28-10-8-9-11-29(28)32/h8-19,25,27,32,34,41H,5-7,20-22H2,1-3H3/b31-30+.
What are the key properties of (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 574.73 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 167335092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).