(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one

C23H26N2O2 — CID 58833440

IUPAC(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one
SMILESCNCc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H26N2O2/c1-24-17-20-6-4-18(5-7-20)10-14-22(26)16-23(27)15-11-19-8-12-21(13-9-19)25(2)3/h4-16,24,27H,17H2,1-3H3/b14-10+,15-11+,23-16-
InChIKeyJWYIIZKUGUKNIT-OWKGKWMUSA-N
MW362.47 g/mol
LogP4.21
Rot. Bonds8

About (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one

(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one (PubChem CID 58833440) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one
PubChem CID58833440
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one
SMILESCNCc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H26N2O2/c1-24-17-20-6-4-18(5-7-20)10-14-22(26)16-23(27)15-11-19-8-12-21(13-9-19)25(2)3/h4-16,24,27H,17H2,1-3H3/b14-10+,15-11+,23-16-
InChIKeyJWYIIZKUGUKNIT-OWKGKWMUSA-N
XLogP4.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
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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Related Compounds

(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]penta-1,4-dien-3-one;methane
CID 165078297
(E)-N-methyl-3-[4-(methylaminomethyl)phenyl]prop-2-enamide
CID 164990335
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzonitrile
CID 20513546
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[3-(methylamino)phenyl]penta-1,4-dien-3-one
CID 52936918
(1E,4Z,6E)-1,7-bis(4-fluorophenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 53324897
N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51221756
1-[4-(dimethylamino)phenyl]-5-phenylpent-1-en-3-one
CID 2750650
(1Z,4E,6E)-1,7-bis[4-(dimethylamino)phenyl]-1-hydroxyhepta-1,4,6-trien-3-one
CID 118135816
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one (CID 58833440) is (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one is CNCc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one?
The InChIKey is JWYIIZKUGUKNIT-OWKGKWMUSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-24-17-20-6-4-18(5-7-20)10-14-22(26)16-23(27)15-11-19-8-12-21(13-9-19)25(2)3/h4-16,24,27H,17H2,1-3H3/b14-10+,15-11+,23-16-.
What are the key properties of (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one?
(1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one has a molecular weight of 362.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-7-[4-(dimethylamino)phenyl]-5-hydroxy-1-[4-(methylaminomethyl)phenyl]hepta-1,4,6-trien-3-one is sourced from PubChem (CID 58833440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).