(E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C21H25NO4 — CID 14256097

IUPAC(E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C21H25NO4/c1-14(13-15-7-9-16(10-8-15)22(2)3)19(23)17-11-12-18(24-4)21(26-6)20(17)25-5/h7-13H,1-6H3/b14-13+
InChIKeyJJXBSZIMKKNQQD-BUHFOSPRSA-N
MW355.43 g/mol
LogP4.06
Rot. Bonds7

About (E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 14256097) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID14256097
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C21H25NO4/c1-14(13-15-7-9-16(10-8-15)22(2)3)19(23)17-11-12-18(24-4)21(26-6)20(17)25-5/h7-13H,1-6H3/b14-13+
InChIKeyJJXBSZIMKKNQQD-BUHFOSPRSA-N
XLogP4.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 14256097) is (E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c(OC)c1OC.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JJXBSZIMKKNQQD-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(13-15-7-9-16(10-8-15)22(2)3)19(23)17-11-12-18(24-4)21(26-6)20(17)25-5/h7-13H,1-6H3/b14-13+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 355.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 14256097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).