(1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one

C23H26N2O2 — CID 118135816

IUPAC(1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one
SMILESCN(C)c1ccc(/C=C/C=C/C(=O)/C=C(\O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H26N2O2/c1-24(2)20-13-9-18(10-14-20)7-5-6-8-22(26)17-23(27)19-11-15-21(16-12-19)25(3)4/h5-17,27H,1-4H3/b7-5+,8-6+,23-17-
InChIKeyRIKVJEJWVNONHK-MSHRWFLHSA-N
MW362.47 g/mol
LogP4.56
Rot. Bonds7

About (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one

(1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one (PubChem CID 118135816) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one
PubChem CID118135816
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one
SMILESCN(C)c1ccc(/C=C/C=C/C(=O)/C=C(\O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H26N2O2/c1-24(2)20-13-9-18(10-14-20)7-5-6-8-22(26)17-23(27)19-11-15-21(16-12-19)25(3)4/h5-17,27H,1-4H3/b7-5+,8-6+,23-17-
InChIKeyRIKVJEJWVNONHK-MSHRWFLHSA-N
XLogP4.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one (CID 118135816) is (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one is CN(C)c1ccc(/C=C/C=C/C(=O)/C=C(\O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one?
The InChIKey is RIKVJEJWVNONHK-MSHRWFLHSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-24(2)20-13-9-18(10-14-20)7-5-6-8-22(26)17-23(27)19-11-15-21(16-12-19)25(3)4/h5-17,27H,1-4H3/b7-5+,8-6+,23-17-.
What are the key properties of (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one?
(1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one has a molecular weight of 362.47 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 118135816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).