(2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one

C33H35NO3 — CID 86576943

IUPAC(2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1ccc(/C=C2\CC(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C33H35NO3/c1-23-5-9-25(10-6-23)19-28-21-30(22-29(33(28)36)20-26-11-7-24(2)8-12-26)32(35)27-13-15-31(16-14-27)37-18-17-34(3)4/h5-16,19-20,30H,17-18,21-22H2,1-4H3/b28-19+,29-20+
InChIKeyGQNLVVBVGPVOAL-JUWMQZRYSA-N
MW493.65 g/mol
LogP6.57
Rot. Bonds8

About (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one

(2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one (PubChem CID 86576943) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
PubChem CID86576943
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name(2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
SMILESCc1ccc(/C=C2\CC(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C33H35NO3/c1-23-5-9-25(10-6-23)19-28-21-30(22-29(33(28)36)20-26-11-7-24(2)8-12-26)32(35)27-13-15-31(16-14-27)37-18-17-34(3)4/h5-16,19-20,30H,17-18,21-22H2,1-4H3/b28-19+,29-20+
InChIKeyGQNLVVBVGPVOAL-JUWMQZRYSA-N
XLogP6.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
CID 173134512
(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
CID 69057809
(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one
CID 86576856
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 139371322
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide
CID 171835472
1-[4-(4-methylbenzoyl)piperidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 60552317
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602
(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69052760
3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 59941762
2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]butan-1-ol
CID 79334057
(2E,6E)-2-[(4-azidophenyl)methylidene]-4-(dimethylamino)-6-[(4-methylphenyl)methylidene]cyclohexan-1-one;(3E,5E)-3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 91279643
(3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69051448

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one (CID 86576943) is (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one is Cc1ccc(/C=C2\CC(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is GQNLVVBVGPVOAL-JUWMQZRYSA-N. The full InChI is InChI=1S/C33H35NO3/c1-23-5-9-25(10-6-23)19-28-21-30(22-29(33(28)36)20-26-11-7-24(2)8-12-26)32(35)27-13-15-31(16-14-27)37-18-17-34(3)4/h5-16,19-20,30H,17-18,21-22H2,1-4H3/b28-19+,29-20+.
What are the key properties of (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 493.65 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 86576943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).