(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one

C36H48N2O7 — CID 127034968

IUPAC(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccc(OCCCN4CCOCC4)c(OC)c3)C2=O)ccc1OCCCN1CCOCC1
InChIInChI=1S/C36H48N2O7/c1-40-34-26-28(8-10-32(34)44-18-4-12-37-14-20-42-21-15-37)24-30-6-3-7-31(36(30)39)25-29-9-11-33(35(27-29)41-2)45-19-5-13-38-16-22-43-23-17-38/h8-11,24-27H,3-7,12-23H2,1-2H3/b30-24+,31-25+
InChIKeyBIVMWCAYEZIMNB-AMLXCYGQSA-N
MW620.79 g/mol
LogP5.13
Rot. Bonds14

About (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one (PubChem CID 127034968) has the molecular formula C36H48N2O7 and a molecular weight of 620.79 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
PubChem CID127034968
Molecular FormulaC36H48N2O7
Molecular Weight620.79 g/mol
Exact Mass620.35
IUPAC Name(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3ccc(OCCCN4CCOCC4)c(OC)c3)C2=O)ccc1OCCCN1CCOCC1
InChIInChI=1S/C36H48N2O7/c1-40-34-26-28(8-10-32(34)44-18-4-12-37-14-20-42-21-15-37)24-30-6-3-7-31(36(30)39)25-29-9-11-33(35(27-29)41-2)45-19-5-13-38-16-22-43-23-17-38/h8-11,24-27H,3-7,12-23H2,1-2H3/b30-24+,31-25+
InChIKeyBIVMWCAYEZIMNB-AMLXCYGQSA-N
XLogP5.13
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,6E)-2,6-bis[[4-(4-morpholin-4-ylbutoxy)phenyl]methylidene]cyclohexan-1-one
CID 71518857
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]morpholine
CID 58923296
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
(2E,5E)-2,5-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]cyclopentan-1-one
CID 71518525
4-[3-(2-methoxy-5-methylphenoxy)propyl]morpholine
CID 58597190
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
4-[3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propyl]morpholine
CID 170870265
2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
CID 4778584
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-morpholin-4-ylpropanamide
CID 4710707

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one (CID 127034968) is (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one is COc1cc(/C=C2\CCC/C(=C\c3ccc(OCCCN4CCOCC4)c(OC)c3)C2=O)ccc1OCCCN1CCOCC1.
What is the InChIKey of (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one?
The InChIKey is BIVMWCAYEZIMNB-AMLXCYGQSA-N. The full InChI is InChI=1S/C36H48N2O7/c1-40-34-26-28(8-10-32(34)44-18-4-12-37-14-20-42-21-15-37)24-30-6-3-7-31(36(30)39)25-29-9-11-33(35(27-29)41-2)45-19-5-13-38-16-22-43-23-17-38/h8-11,24-27H,3-7,12-23H2,1-2H3/b30-24+,31-25+.
What are the key properties of (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one has a molecular weight of 620.79 g/mol, XLogP of 5.13, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 127034968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).