(1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one

C21H21NO4 — CID 134147487

IUPAC(1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C(/C=C/c1ccc(O)cc1)NCCO)/C=C/c1ccc(O)cc1
InChIInChI=1S/C21H21NO4/c23-14-13-22-18(7-1-16-2-8-19(24)9-3-16)15-21(26)12-6-17-4-10-20(25)11-5-17/h1-12,15,22-25H,13-14H2/b7-1+,12-6+,18-15-
InChIKeyHRQCUINNRCYEAX-JKTVCNJXSA-N
MW351.40 g/mol
LogP2.86
Rot. Bonds8

About (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one

(1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one (PubChem CID 134147487) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
PubChem CID134147487
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILESO=C(/C=C(/C=C/c1ccc(O)cc1)NCCO)/C=C/c1ccc(O)cc1
InChIInChI=1S/C21H21NO4/c23-14-13-22-18(7-1-16-2-8-19(24)9-3-16)15-21(26)12-6-17-4-10-20(25)11-5-17/h1-12,15,22-25H,13-14H2/b7-1+,12-6+,18-15-
InChIKeyHRQCUINNRCYEAX-JKTVCNJXSA-N
XLogP2.86
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)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)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one (CID 134147487) is (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one is O=C(/C=C(/C=C/c1ccc(O)cc1)NCCO)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
The InChIKey is HRQCUINNRCYEAX-JKTVCNJXSA-N. The full InChI is InChI=1S/C21H21NO4/c23-14-13-22-18(7-1-16-2-8-19(24)9-3-16)15-21(26)12-6-17-4-10-20(25)11-5-17/h1-12,15,22-25H,13-14H2/b7-1+,12-6+,18-15-.
What are the key properties of (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one has a molecular weight of 351.40 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-5-(2-hydroxyethylamino)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 134147487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).