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

C21H25NO4 — CID 10316180

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2cccc(OCCN(C)C)c2)c1
InChIInChI=1S/C21H25NO4/c1-22(2)12-13-26-19-7-5-6-16(14-19)20(23)10-8-17-15-18(24-3)9-11-21(17)25-4/h5-11,14-15H,12-13H2,1-4H3/b10-8+
InChIKeyLWMUZKOACUPTRD-CSKARUKUSA-N
MW355.43 g/mol
LogP3.54
Rot. Bonds9

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

(E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one (PubChem CID 10316180) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
PubChem CID10316180
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2cccc(OCCN(C)C)c2)c1
InChIInChI=1S/C21H25NO4/c1-22(2)12-13-26-19-7-5-6-16(14-19)20(23)10-8-17-15-18(24-3)9-11-21(17)25-4/h5-11,14-15H,12-13H2,1-4H3/b10-8+
InChIKeyLWMUZKOACUPTRD-CSKARUKUSA-N
XLogP3.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.54
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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Related Compounds

3-(2,5-dimethoxyphenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69215001
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69216639
(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 11238797
3-[5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 69217290
(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
2-(3-methoxyphenoxy)-N,N-dimethylethanamine
CID 10081369
(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71454949
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
2-(3-bromophenoxy)ethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653620
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491
3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one (CID 10316180) is (E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)c2cccc(OCCN(C)C)c2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is LWMUZKOACUPTRD-CSKARUKUSA-N. The full InChI is InChI=1S/C21H25NO4/c1-22(2)12-13-26-19-7-5-6-16(14-19)20(23)10-8-17-15-18(24-3)9-11-21(17)25-4/h5-11,14-15H,12-13H2,1-4H3/b10-8+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
(E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 355.43 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 10316180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).