(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one

C27H34N2O6 — CID 122382500

IUPAC(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCOc1cc(N(C)C)cc(OC)c1/C=C/C(=O)/C=C(O)/C=C/c1c(OC)cc(N(C)C)cc1OC
InChIInChI=1S/C27H34N2O6/c1-28(2)18-13-24(32-5)22(25(14-18)33-6)11-9-20(30)17-21(31)10-12-23-26(34-7)15-19(29(3)4)16-27(23)35-8/h9-17,30H,1-8H3/b11-9+,12-10+,20-17-
InChIKeyFNCDISWYBBWDIH-GPZCBVGASA-N
MW482.58 g/mol
LogP4.59
Rot. Bonds11

About (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one

(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one (PubChem CID 122382500) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
PubChem CID122382500
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCOc1cc(N(C)C)cc(OC)c1/C=C/C(=O)/C=C(O)/C=C/c1c(OC)cc(N(C)C)cc1OC
InChIInChI=1S/C27H34N2O6/c1-28(2)18-13-24(32-5)22(25(14-18)33-6)11-9-20(30)17-21(31)10-12-23-26(34-7)15-19(29(3)4)16-27(23)35-8/h9-17,30H,1-8H3/b11-9+,12-10+,20-17-
InChIKeyFNCDISWYBBWDIH-GPZCBVGASA-N
XLogP4.59
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one (CID 122382500) is (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one is COc1cc(N(C)C)cc(OC)c1/C=C/C(=O)/C=C(O)/C=C/c1c(OC)cc(N(C)C)cc1OC.
What is the InChIKey of (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one?
The InChIKey is FNCDISWYBBWDIH-GPZCBVGASA-N. The full InChI is InChI=1S/C27H34N2O6/c1-28(2)18-13-24(32-5)22(25(14-18)33-6)11-9-20(30)17-21(31)10-12-23-26(34-7)15-19(29(3)4)16-27(23)35-8/h9-17,30H,1-8H3/b11-9+,12-10+,20-17-.
What are the key properties of (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one has a molecular weight of 482.58 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2,6-dimethoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 122382500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).