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

C21H25NO3 — CID 7594013

IUPAC(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C21H25NO3/c1-5-22(6-2)17-10-7-16(8-11-17)9-14-20(23)19-13-12-18(24-3)15-21(19)25-4/h7-15H,5-6H2,1-4H3/b14-9+
InChIKeyQSCKHDAMCPIQHI-NTEUORMPSA-N
MW339.44 g/mol
LogP4.45
Rot. Bonds8

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

(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 7594013) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID7594013
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C21H25NO3/c1-5-22(6-2)17-10-7-16(8-11-17)9-14-20(23)19-13-12-18(24-3)15-21(19)25-4/h7-15H,5-6H2,1-4H3/b14-9+
InChIKeyQSCKHDAMCPIQHI-NTEUORMPSA-N
XLogP4.45
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 ≤ 54.45
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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Related Compounds

(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
(E)-1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 7946128
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(E)-1-(2,4-dimethoxyphenyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
CID 6446756
(E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one;hydrochloride
CID 6446753
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3558717

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one (CID 7594013) is (E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QSCKHDAMCPIQHI-NTEUORMPSA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-22(6-2)17-10-7-16(8-11-17)9-14-20(23)19-13-12-18(24-3)15-21(19)25-4/h7-15H,5-6H2,1-4H3/b14-9+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 339.44 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7594013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).