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

C27H34N2O4 — CID 46239243

IUPAC(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCC/C(C(=O)/C=C/c1ccc(N(C)C)cc1OC)=C(O)\C=C\c1ccc(N(C)C)cc1OC
InChIInChI=1S/C27H34N2O4/c1-8-23(24(30)15-11-19-9-13-21(28(2)3)17-26(19)32-6)25(31)16-12-20-10-14-22(29(4)5)18-27(20)33-7/h9-18,30H,8H2,1-7H3/b15-11+,16-12+,24-23-
InChIKeyMKGQWEHSAQNKME-FWZDZRJUSA-N
MW450.58 g/mol
LogP5.35
Rot. Bonds10

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

(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one (PubChem CID 46239243) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one
PubChem CID46239243
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one
SMILESCC/C(C(=O)/C=C/c1ccc(N(C)C)cc1OC)=C(O)\C=C\c1ccc(N(C)C)cc1OC
InChIInChI=1S/C27H34N2O4/c1-8-23(24(30)15-11-19-9-13-21(28(2)3)17-26(19)32-6)25(31)16-12-20-10-14-22(29(4)5)18-27(20)33-7/h9-18,30H,8H2,1-7H3/b15-11+,16-12+,24-23-
InChIKeyMKGQWEHSAQNKME-FWZDZRJUSA-N
XLogP5.35
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-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

Related Compounds

(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
1-[2-chloro-4-(dimethylamino)phenyl]-7-(4-hydroxy-2-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107539
(5E)-6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-N,N-dimethylhexa-3,5-dienamide
CID 173491545
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
CID 175894830
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
CID 89021775
4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline
CID 18730779
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337

Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one (CID 46239243) is (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one is CC/C(C(=O)/C=C/c1ccc(N(C)C)cc1OC)=C(O)\C=C\c1ccc(N(C)C)cc1OC.
What is the InChIKey of (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one?
The InChIKey is MKGQWEHSAQNKME-FWZDZRJUSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-8-23(24(30)15-11-19-9-13-21(28(2)3)17-26(19)32-6)25(31)16-12-20-10-14-22(29(4)5)18-27(20)33-7/h9-18,30H,8H2,1-7H3/b15-11+,16-12+,24-23-.
What are the key properties of (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one?
(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one has a molecular weight of 450.58 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one is sourced from PubChem (CID 46239243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).