(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C23H25NO5 — CID 68551288

IUPAC(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)c(OC)c2)ccc1O
InChIInChI=1S/C23H25NO5/c1-24(2)20-11-7-16(13-22(20)28-3)5-9-18(25)15-19(26)10-6-17-8-12-21(27)23(14-17)29-4/h5-14,27H,15H2,1-4H3/b9-5+,10-6+
InChIKeyHQXGUMHXZDINHE-NXZHAISVSA-N
MW395.46 g/mol
LogP3.73
Rot. Bonds9

About (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68551288) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68551288
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)c(OC)c2)ccc1O
InChIInChI=1S/C23H25NO5/c1-24(2)20-11-7-16(13-22(20)28-3)5-9-18(25)15-19(26)10-6-17-8-12-21(27)23(14-17)29-4/h5-14,27H,15H2,1-4H3/b9-5+,10-6+
InChIKeyHQXGUMHXZDINHE-NXZHAISVSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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,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
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione
CID 175142362
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
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
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
(1E,6E)-1-(3-fluoro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551811

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 68551288) is (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)c(OC)c2)ccc1O.
What is the InChIKey of (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is HQXGUMHXZDINHE-NXZHAISVSA-N. The full InChI is InChI=1S/C23H25NO5/c1-24(2)20-11-7-16(13-22(20)28-3)5-9-18(25)15-19(26)10-6-17-8-12-21(27)23(14-17)29-4/h5-14,27H,15H2,1-4H3/b9-5+,10-6+.
What are the key properties of (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 395.46 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68551288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).