(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one

C23H25NO4 — CID 134155276

IUPAC(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one
SMILESCOCCCNC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIInChI=1S/C23H25NO4/c1-28-16-2-15-24-20(9-3-18-4-10-21(25)11-5-18)17-23(27)14-8-19-6-12-22(26)13-7-19/h3-14,17,24-26H,2,15-16H2,1H3/b9-3+,14-8+,20-17-
InChIKeyPMMRCEVWGMZSDA-GDFDCGCCSA-N
MW379.46 g/mol
LogP3.90
Rot. Bonds10

About (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one (PubChem CID 134155276) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one
PubChem CID134155276
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one
SMILESCOCCCNC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIInChI=1S/C23H25NO4/c1-28-16-2-15-24-20(9-3-18-4-10-21(25)11-5-18)17-23(27)14-8-19-6-12-22(26)13-7-19/h3-14,17,24-26H,2,15-16H2,1H3/b9-3+,14-8+,20-17-
InChIKeyPMMRCEVWGMZSDA-GDFDCGCCSA-N
XLogP3.90
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one (CID 134155276) is (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one is COCCCNC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one?
The InChIKey is PMMRCEVWGMZSDA-GDFDCGCCSA-N. The full InChI is InChI=1S/C23H25NO4/c1-28-16-2-15-24-20(9-3-18-4-10-21(25)11-5-18)17-23(27)14-8-19-6-12-22(26)13-7-19/h3-14,17,24-26H,2,15-16H2,1H3/b9-3+,14-8+,20-17-.
What are the key properties of (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one has a molecular weight of 379.46 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis(4-hydroxyphenyl)-5-(3-methoxypropylamino)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 134155276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).