(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione

C28H34N2O6 — CID 153255337

IUPAC(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCNc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OCCCN1CCOCC1
InChIInChI=1S/C28H34N2O6/c1-29-25-10-6-21(18-27(25)36-15-3-12-30-13-16-35-17-14-30)4-8-23(31)20-24(32)9-5-22-7-11-26(33)28(19-22)34-2/h4-11,18-19,29,33H,3,12-17,20H2,1-2H3/b8-4+,9-5+
InChIKeyWUDLTISJOWERDC-KBXRYBNXSA-N
MW494.59 g/mol
LogP3.80
Rot. Bonds13

About (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione

(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione (PubChem CID 153255337) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
PubChem CID153255337
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
SMILESCNc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OCCCN1CCOCC1
InChIInChI=1S/C28H34N2O6/c1-29-25-10-6-21(18-27(25)36-15-3-12-30-13-16-35-17-14-30)4-8-23(31)20-24(32)9-5-22-7-11-26(33)28(19-22)34-2/h4-11,18-19,29,33H,3,12-17,20H2,1-2H3/b8-4+,9-5+
InChIKeyWUDLTISJOWERDC-KBXRYBNXSA-N
XLogP3.80
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
1-[4-(3-(18F)fluoropropoxy)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 91543491
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
CID 174827534
CID 174827534
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione (CID 153255337) is (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione is CNc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OCCCN1CCOCC1.
What is the InChIKey of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
The InChIKey is WUDLTISJOWERDC-KBXRYBNXSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-29-25-10-6-21(18-27(25)36-15-3-12-30-13-16-35-17-14-30)4-8-23(31)20-24(32)9-5-22-7-11-26(33)28(19-22)34-2/h4-11,18-19,29,33H,3,12-17,20H2,1-2H3/b8-4+,9-5+.
What are the key properties of (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione?
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione has a molecular weight of 494.59 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-[4-(methylamino)-3-(3-morpholin-4-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 153255337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).