(1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one

C23H28N2O3 — CID 71560297

IUPAC(1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one
SMILESCN(C)Cc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(CN(C)C)c2)ccc1O
InChIInChI=1S/C23H28N2O3/c1-24(2)15-19-13-17(7-11-22(19)27)5-9-21(26)10-6-18-8-12-23(28)20(14-18)16-25(3)4/h5-14,27-28H,15-16H2,1-4H3/b9-5+,10-6+
InChIKeyQEVXHIRKJOSHOY-NXZHAISVSA-N
MW380.49 g/mol
LogP3.52
Rot. Bonds8

About (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one

(1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one (PubChem CID 71560297) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one
PubChem CID71560297
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one
SMILESCN(C)Cc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(CN(C)C)c2)ccc1O
InChIInChI=1S/C23H28N2O3/c1-24(2)15-19-13-17(7-11-22(19)27)5-9-21(26)10-6-18-8-12-23(28)20(14-18)16-25(3)4/h5-14,27-28H,15-16H2,1-4H3/b9-5+,10-6+
InChIKeyQEVXHIRKJOSHOY-NXZHAISVSA-N
XLogP3.52
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one (CID 71560297) is (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one is CN(C)Cc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(CN(C)C)c2)ccc1O.
What is the InChIKey of (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one?
The InChIKey is QEVXHIRKJOSHOY-NXZHAISVSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-24(2)15-19-13-17(7-11-22(19)27)5-9-21(26)10-6-18-8-12-23(28)20(14-18)16-25(3)4/h5-14,27-28H,15-16H2,1-4H3/b9-5+,10-6+.
What are the key properties of (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one?
(1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one has a molecular weight of 380.49 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis[3-[(dimethylamino)methyl]-4-hydroxyphenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 71560297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).