5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione

C24H27NO5 — CID 163275887

IUPAC5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione
SMILESC=C/C(=C\C=C/CC)OC1=CC(=O)c2c(OCCN3CCOCC3)cccc2C1=O
InChIInChI=1S/C24H27NO5/c1-3-5-6-8-18(4-2)30-22-17-20(26)23-19(24(22)27)9-7-10-21(23)29-16-13-25-11-14-28-15-12-25/h4-10,17H,2-3,11-16H2,1H3/b6-5-,18-8+
InChIKeyYETAJTYMDVFXRN-CWXWLJRESA-N
MW409.48 g/mol
LogP3.71
Rot. Bonds9

About 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione

5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione (PubChem CID 163275887) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione
PubChem CID163275887
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione
SMILESC=C/C(=C\C=C/CC)OC1=CC(=O)c2c(OCCN3CCOCC3)cccc2C1=O
InChIInChI=1S/C24H27NO5/c1-3-5-6-8-18(4-2)30-22-17-20(26)23-19(24(22)27)9-7-10-21(23)29-16-13-25-11-14-28-15-12-25/h4-10,17H,2-3,11-16H2,1H3/b6-5-,18-8+
InChIKeyYETAJTYMDVFXRN-CWXWLJRESA-N
XLogP3.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-(2-morpholin-4-ylethoxy)-2-phenoxynaphthalene-1,4-dione
CID 170670656
2-(4-fluorophenoxy)-5-(2-morpholin-4-ylethoxy)naphthalene-1,4-dione
CID 170549572
4-ethoxy-5-(2-morpholin-4-ylethoxy)fluoren-9-one
CID 19594681
2-(4-methoxyphenoxy)-5-(3-morpholin-4-ylpropoxy)naphthalene-1,4-dione
CID 170670674
3,5-bis(2-morpholin-4-ylethoxy)fluoren-9-one
CID 57066277
2-(aminomethyl)-1-hydroxy-8-(2-morpholin-4-ylethoxy)anthracene-9,10-dione
CID 67872717
1,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one
CID 70189484
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
2-methyl-5-(2-morpholin-4-ylethoxy)isoquinolin-1-one
CID 20645387
ethane;4-[2-(2-methylphenoxy)ethyl]morpholine
CID 144752549
3-(2-morpholin-4-ylethoxy)benzene-1,2-diamine
CID 91269103
4-[2-(2,3-dichlorophenoxy)ethyl]morpholine
CID 869488

Frequently Asked Questions

What is the IUPAC name of 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione?
The IUPAC name of 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione (CID 163275887) is 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione.
What is the SMILES notation for 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione?
The canonical SMILES for 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione is C=C/C(=C\C=C/CC)OC1=CC(=O)c2c(OCCN3CCOCC3)cccc2C1=O.
What is the InChIKey of 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione?
The InChIKey is YETAJTYMDVFXRN-CWXWLJRESA-N. The full InChI is InChI=1S/C24H27NO5/c1-3-5-6-8-18(4-2)30-22-17-20(26)23-19(24(22)27)9-7-10-21(23)29-16-13-25-11-14-28-15-12-25/h4-10,17H,2-3,11-16H2,1H3/b6-5-,18-8+.
What are the key properties of 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione?
5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione has a molecular weight of 409.48 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-morpholin-4-ylethoxy)-2-[(3E,5Z)-octa-1,3,5-trien-3-yl]oxynaphthalene-1,4-dione is sourced from PubChem (CID 163275887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).