2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one

C28H32N2O3 — CID 4536428

IUPAC2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccc(N3CCOCC3)cc2)CCCC1=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H32N2O3/c31-28-24(20-22-4-8-26(9-5-22)29-12-16-32-17-13-29)2-1-3-25(28)21-23-6-10-27(11-7-23)30-14-18-33-19-15-30/h4-11,20-21H,1-3,12-19H2
InChIKeyXFUXWMFNOXVYNL-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.58
Rot. Bonds4

About 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one

2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one (PubChem CID 4536428) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one
PubChem CID4536428
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccc(N3CCOCC3)cc2)CCCC1=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H32N2O3/c31-28-24(20-22-4-8-26(9-5-22)29-12-16-32-17-13-29)2-1-3-25(28)21-23-6-10-27(11-7-23)30-14-18-33-19-15-30/h4-11,20-21H,1-3,12-19H2
InChIKeyXFUXWMFNOXVYNL-UHFFFAOYSA-N
XLogP4.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[(4-morpholin-4-ylphenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 5018916
7-hydroxy-2-[(4-morpholin-4-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175569033
(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one
CID 71518857
4-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]phenyl]morpholine
CID 141350180
(4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7946308
(6E)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
CID 6991055
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
CID 73243791
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
6-hydroxy-2-[(4-piperidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 72684500
1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 102501069

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one (CID 4536428) is 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one is O=C1C(=Cc2ccc(N3CCOCC3)cc2)CCCC1=Cc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is XFUXWMFNOXVYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c31-28-24(20-22-4-8-26(9-5-22)29-12-16-32-17-13-29)2-1-3-25(28)21-23-6-10-27(11-7-23)30-14-18-33-19-15-30/h4-11,20-21H,1-3,12-19H2.
What are the key properties of 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one?
2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 444.58 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 4536428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).