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

C20H23NO4 — CID 10759648

IUPAC(E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)c(OC)c1OC
InChIInChI=1S/C20H23NO4/c1-21(2)15-8-6-7-14(13-15)9-11-17(22)16-10-12-18(23-3)20(25-5)19(16)24-4/h6-13H,1-5H3/b11-9+
InChIKeyKRQCATYUFBGMJY-PKNBQFBNSA-N
MW341.41 g/mol
LogP3.67
Rot. Bonds7

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

(E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 10759648) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID10759648
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)c(OC)c1OC
InChIInChI=1S/C20H23NO4/c1-21(2)15-8-6-7-14(13-15)9-11-17(22)16-10-12-18(23-3)20(25-5)19(16)24-4/h6-13H,1-5H3/b11-9+
InChIKeyKRQCATYUFBGMJY-PKNBQFBNSA-N
XLogP3.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 10759648) is (E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cccc(N(C)C)c2)c(OC)c1OC.
What is the InChIKey of (E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is KRQCATYUFBGMJY-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H23NO4/c1-21(2)15-8-6-7-14(13-15)9-11-17(22)16-10-12-18(23-3)20(25-5)19(16)24-4/h6-13H,1-5H3/b11-9+.
What are the key properties of (E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 341.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10759648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).