(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one

C34H33Cl2NO3 — CID 86576856

IUPAC(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CC(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C34H33Cl2NO3/c35-30-10-4-24(5-11-30)20-27-22-29(23-28(34(27)39)21-25-6-12-31(36)13-7-25)33(38)26-8-14-32(15-9-26)40-19-18-37-16-2-1-3-17-37/h4-15,20-21,29H,1-3,16-19,22-23H2/b27-20+,28-21+
InChIKeyYAZAQZZWOSHKEB-KUKFKUQFSA-N
MW574.55 g/mol
LogP8.19
Rot. Bonds8

About (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one

(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one (PubChem CID 86576856) has the molecular formula C34H33Cl2NO3 and a molecular weight of 574.55 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one
PubChem CID86576856
Molecular FormulaC34H33Cl2NO3
Molecular Weight574.55 g/mol
Exact Mass573.18
IUPAC Name(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)CC(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C34H33Cl2NO3/c35-30-10-4-24(5-11-30)20-27-22-29(23-28(34(27)39)21-25-6-12-31(36)13-7-25)33(38)26-8-14-32(15-9-26)40-19-18-37-16-2-1-3-17-37/h4-15,20-21,29H,1-3,16-19,22-23H2/b27-20+,28-21+
InChIKeyYAZAQZZWOSHKEB-KUKFKUQFSA-N
XLogP8.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 58.19
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

(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
CID 71519171
(2E,6E)-4-[4-[2-(dimethylamino)ethoxy]benzoyl]-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 86576943
(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride
CID 69053335
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
1-[2-[4-[(Z)-1,2-bis(4-chlorophenyl)prop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 155812406
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378319
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one (CID 86576856) is (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one is O=C1/C(=C/c2ccc(Cl)cc2)CC(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one?
The InChIKey is YAZAQZZWOSHKEB-KUKFKUQFSA-N. The full InChI is InChI=1S/C34H33Cl2NO3/c35-30-10-4-24(5-11-30)20-27-22-29(23-28(34(27)39)21-25-6-12-31(36)13-7-25)33(38)26-8-14-32(15-9-26)40-19-18-37-16-2-1-3-17-37/h4-15,20-21,29H,1-3,16-19,22-23H2/b27-20+,28-21+.
What are the key properties of (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one?
(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one has a molecular weight of 574.55 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one is sourced from PubChem (CID 86576856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).