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

C21H25NO3 — CID 10020096

IUPAC(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(CCN(C)C)cc2)c1
InChIInChI=1S/C21H25NO3/c1-22(2)14-13-17-7-5-16(6-8-17)9-11-20(23)19-15-18(24-3)10-12-21(19)25-4/h5-12,15H,13-14H2,1-4H3/b11-9+
InChIKeyVNPJNMNNMOVZKZ-PKNBQFBNSA-N
MW339.44 g/mol
LogP3.70
Rot. Bonds8

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

(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one (PubChem CID 10020096) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one
PubChem CID10020096
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(CCN(C)C)cc2)c1
InChIInChI=1S/C21H25NO3/c1-22(2)14-13-17-7-5-16(6-8-17)9-11-20(23)19-15-18(24-3)10-12-21(19)25-4/h5-12,15H,13-14H2,1-4H3/b11-9+
InChIKeyVNPJNMNNMOVZKZ-PKNBQFBNSA-N
XLogP3.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 67994643
(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 68744672
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
1-[2-[2-(dimethylamino)ethoxy]-5-phenylphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 69217633
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 7594013

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one (CID 10020096) is (E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2ccc(CCN(C)C)cc2)c1.
What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one?
The InChIKey is VNPJNMNNMOVZKZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H25NO3/c1-22(2)14-13-17-7-5-16(6-8-17)9-11-20(23)19-15-18(24-3)10-12-21(19)25-4/h5-12,15H,13-14H2,1-4H3/b11-9+.
What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one has a molecular weight of 339.44 g/mol, XLogP of 3.70, 8 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-[2-(dimethylamino)ethyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 10020096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).