(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

C28H31NO7 — CID 118305337

IUPAC(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
SMILESCOc1cc(OCCN2CCOCC2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H31NO7/c1-32-27-20-25(34-15-12-29-10-13-33-14-11-29)8-5-22(27)4-7-24(31)19-23(30)6-2-21-3-9-26-28(18-21)36-17-16-35-26/h2-9,18,20H,10-17,19H2,1H3/b6-2+,7-4+
InChIKeyOWOPWCLBMJZRFJ-DDEVBNQJSA-N
MW493.56 g/mol
LogP3.43
Rot. Bonds11

About (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

(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 (PubChem CID 118305337) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118305337
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name(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
SMILESCOc1cc(OCCN2CCOCC2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H31NO7/c1-32-27-20-25(34-15-12-29-10-13-33-14-11-29)8-5-22(27)4-7-24(31)19-23(30)6-2-21-3-9-26-28(18-21)36-17-16-35-26/h2-9,18,20H,10-17,19H2,1H3/b6-2+,7-4+
InChIKeyOWOPWCLBMJZRFJ-DDEVBNQJSA-N
XLogP3.43
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.43
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'}

Analyze (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 with MolForge

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Related Compounds

1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718885
1-(1,3-benzodioxol-5-yl)-7-[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123241646
1,7-bis[4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123906714
methyl (E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 89092566
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
3-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78781003
(E)-1-(2-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567083
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 732712
4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine
CID 150853894
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
(Z)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 170877328

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OCCN2CCOCC2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (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?
The InChIKey is OWOPWCLBMJZRFJ-DDEVBNQJSA-N. The full InChI is InChI=1S/C28H31NO7/c1-32-27-20-25(34-15-12-29-10-13-33-14-11-29)8-5-22(27)4-7-24(31)19-23(30)6-2-21-3-9-26-28(18-21)36-17-16-35-26/h2-9,18,20H,10-17,19H2,1H3/b6-2+,7-4+.
What are the key properties of (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?
(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 has a molecular weight of 493.56 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118305337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).