(E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one

C20H23NO3 — CID 6439188

IUPAC(E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H23NO3/c1-14(12-15-6-8-16(9-7-15)21(2)3)20(22)18-13-17(23-4)10-11-19(18)24-5/h6-13H,1-5H3/b14-12+
InChIKeyAJMWJDGKNKNYEW-WYMLVPIESA-N
MW325.41 g/mol
LogP4.06
Rot. Bonds6

About (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one (PubChem CID 6439188) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one
PubChem CID6439188
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H23NO3/c1-14(12-15-6-8-16(9-7-15)21(2)3)20(22)18-13-17(23-4)10-11-19(18)24-5/h6-13H,1-5H3/b14-12+
InChIKeyAJMWJDGKNKNYEW-WYMLVPIESA-N
XLogP4.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one (CID 6439188) is (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one is COc1ccc(OC)c(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one?
The InChIKey is AJMWJDGKNKNYEW-WYMLVPIESA-N. The full InChI is InChI=1S/C20H23NO3/c1-14(12-15-6-8-16(9-7-15)21(2)3)20(22)18-13-17(23-4)10-11-19(18)24-5/h6-13H,1-5H3/b14-12+.
What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one?
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one has a molecular weight of 325.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 6439188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).