(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one

C36H48N2O5 — CID 71518857

IUPAC(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(OCCCCN3CCOCC3)cc2)CCC/C1=C\c1ccc(OCCCCN2CCOCC2)cc1
InChIInChI=1S/C36H48N2O5/c39-36-32(28-30-8-12-34(13-9-30)42-22-3-1-16-37-18-24-40-25-19-37)6-5-7-33(36)29-31-10-14-35(15-11-31)43-23-4-2-17-38-20-26-41-27-21-38/h8-15,28-29H,1-7,16-27H2/b32-28+,33-29+
InChIKeyUBSFAVKXLJBOBS-NUOLXNBNSA-N
MW588.79 g/mol
LogP5.89
Rot. Bonds14

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

(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one (PubChem CID 71518857) has the molecular formula C36H48N2O5 and a molecular weight of 588.79 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one
PubChem CID71518857
Molecular FormulaC36H48N2O5
Molecular Weight588.79 g/mol
Exact Mass588.36
IUPAC Name(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(OCCCCN3CCOCC3)cc2)CCC/C1=C\c1ccc(OCCCCN2CCOCC2)cc1
InChIInChI=1S/C36H48N2O5/c39-36-32(28-30-8-12-34(13-9-30)42-22-3-1-16-37-18-24-40-25-19-37)6-5-7-33(36)29-31-10-14-35(15-11-31)43-23-4-2-17-38-20-26-41-27-21-38/h8-15,28-29H,1-7,16-27H2/b32-28+,33-29+
InChIKeyUBSFAVKXLJBOBS-NUOLXNBNSA-N
XLogP5.89
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
CID 71519171
(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
CID 127034968
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
2,6-bis[(4-morpholin-4-ylphenyl)methylidene]cyclohexan-1-one
CID 4536428
2,6-bis[(4-ethoxyphenyl)methylidene]cyclohexan-1-one
CID 5183366
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one
CID 24812852
(3E)-7-hydroxy-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]chromen-4-one
CID 118734124
2-[[4-(4-morpholin-4-ylbutoxy)phenyl]methylideneamino]guanidine
CID 168592435
4-[6-(4-tert-butylphenoxy)hexyl]morpholine
CID 2238032

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one (CID 71518857) is (2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one is O=C1/C(=C/c2ccc(OCCCCN3CCOCC3)cc2)CCC/C1=C\c1ccc(OCCCCN2CCOCC2)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is UBSFAVKXLJBOBS-NUOLXNBNSA-N. The full InChI is InChI=1S/C36H48N2O5/c39-36-32(28-30-8-12-34(13-9-30)42-22-3-1-16-37-18-24-40-25-19-37)6-5-7-33(36)29-31-10-14-35(15-11-31)43-23-4-2-17-38-20-26-41-27-21-38/h8-15,28-29H,1-7,16-27H2/b32-28+,33-29+.
What are the key properties of (2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 588.79 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 71518857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).