9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione

C24H25NO4 — CID 175142362

IUPAC9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione
SMILESCOc1cc(C=CC(=O)CC(=O)C=CC=Cc2ccc(N(C)C)cc2)ccc1O
InChIInChI=1S/C24H25NO4/c1-25(2)20-12-8-18(9-13-20)6-4-5-7-21(26)17-22(27)14-10-19-11-15-23(28)24(16-19)29-3/h4-16,28H,17H2,1-3H3
InChIKeyQPEJRHQUJMGSJI-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.28
Rot. Bonds9

About 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione

9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione (PubChem CID 175142362) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione.

Molecular Properties

Compound Name9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione
PubChem CID175142362
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione
SMILESCOc1cc(C=CC(=O)CC(=O)C=CC=Cc2ccc(N(C)C)cc2)ccc1O
InChIInChI=1S/C24H25NO4/c1-25(2)20-12-8-18(9-13-20)6-4-5-7-21(26)17-22(27)14-10-19-11-15-23(28)24(16-19)29-3/h4-16,28H,17H2,1-3H3
InChIKeyQPEJRHQUJMGSJI-UHFFFAOYSA-N
XLogP4.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', '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-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288
(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
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
CID 174827534
CID 174827534
(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-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
1-[4-hydroxy-3-(methoxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67388142
methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 152502233
methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274

Frequently Asked Questions

What is the IUPAC name of 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione?
The IUPAC name of 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione (CID 175142362) is 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione.
What is the SMILES notation for 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione?
The canonical SMILES for 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione is COc1cc(C=CC(=O)CC(=O)C=CC=Cc2ccc(N(C)C)cc2)ccc1O.
What is the InChIKey of 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione?
The InChIKey is QPEJRHQUJMGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-25(2)20-12-8-18(9-13-20)6-4-5-7-21(26)17-22(27)14-10-19-11-15-23(28)24(16-19)29-3/h4-16,28H,17H2,1-3H3.
What are the key properties of 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione?
9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione has a molecular weight of 391.47 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(dimethylamino)phenyl]-1-(4-hydroxy-3-methoxyphenyl)nona-1,6,8-triene-3,5-dione is sourced from PubChem (CID 175142362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).