1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione

C26H27NO6 — CID 123241646

IUPAC1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(OCCN2CCOCC2)cc1)CC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H27NO6/c28-22(18-23(29)7-2-21-5-10-25-26(17-21)33-19-32-25)6-1-20-3-8-24(9-4-20)31-16-13-27-11-14-30-15-12-27/h1-10,17H,11-16,18-19H2
InChIKeyKQQATWMGKBRCJF-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.38
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione

1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 123241646) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID123241646
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(OCCN2CCOCC2)cc1)CC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H27NO6/c28-22(18-23(29)7-2-21-5-10-25-26(17-21)33-19-32-25)6-1-20-3-8-24(9-4-20)31-16-13-27-11-14-30-15-12-27/h1-10,17H,11-16,18-19H2
InChIKeyKQQATWMGKBRCJF-UHFFFAOYSA-N
XLogP3.38
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714
(1E,6E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 118305337
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
methyl (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 89092566
(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 170877328
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)penta-2,4-dienamide
CID 101018068
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567216
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19542949
1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718885
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 123241646) is 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione is O=C(C=Cc1ccc(OCCN2CCOCC2)cc1)CC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is KQQATWMGKBRCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c28-22(18-23(29)7-2-21-5-10-25-26(17-21)33-19-32-25)6-1-20-3-8-24(9-4-20)31-16-13-27-11-14-30-15-12-27/h1-10,17H,11-16,18-19H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 449.50 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 123241646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).