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

C31H38N2O6 — CID 123906714

IUPAC1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(OCCN2CCOCC2)cc1)CC(=O)C=Cc1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C31H38N2O6/c34-28(7-1-26-3-9-30(10-4-26)38-23-17-32-13-19-36-20-14-32)25-29(35)8-2-27-5-11-31(12-6-27)39-24-18-33-15-21-37-22-16-33/h1-12H,13-25H2
InChIKeyQUYJPXQKEGNDSN-UHFFFAOYSA-N
MW534.65 g/mol
LogP3.36
Rot. Bonds14

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

1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 123906714) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is 1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID123906714
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC Name1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1ccc(OCCN2CCOCC2)cc1)CC(=O)C=Cc1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C31H38N2O6/c34-28(7-1-26-3-9-30(10-4-26)38-23-17-32-13-19-36-20-14-32)25-29(35)8-2-27-5-11-31(12-6-27)39-24-18-33-15-21-37-22-16-33/h1-12H,13-25H2
InChIKeyQUYJPXQKEGNDSN-UHFFFAOYSA-N
XLogP3.36
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(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
1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123241646
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19542949
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 15086407
(E)-1-(2-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567083
(E)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567216
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
(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

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 123906714) is 1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione is O=C(C=Cc1ccc(OCCN2CCOCC2)cc1)CC(=O)C=Cc1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of 1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is QUYJPXQKEGNDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c34-28(7-1-26-3-9-30(10-4-26)38-23-17-32-13-19-36-20-14-32)25-29(35)8-2-27-5-11-31(12-6-27)39-24-18-33-15-21-37-22-16-33/h1-12H,13-25H2.
What are the key properties of 1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione?
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 534.65 g/mol, XLogP of 3.36, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 123906714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).