2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H22BrNO4 — CID 72739034

IUPAC2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(Br)=Cc2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22BrNO4/c1-22(2)15-8-6-13(7-9-15)10-16(21)19(23)14-11-17(24-3)20(26-5)18(12-14)25-4/h6-12H,1-5H3
InChIKeyXEVDCKYPEXDAAG-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.40
Rot. Bonds7

About 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 72739034) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID72739034
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(Br)=Cc2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22BrNO4/c1-22(2)15-8-6-13(7-9-15)10-16(21)19(23)14-11-17(24-3)20(26-5)18(12-14)25-4/h6-12H,1-5H3
InChIKeyXEVDCKYPEXDAAG-UHFFFAOYSA-N
XLogP4.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.40
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': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14256100
2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173208501
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 70146964
N,N-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 54188943
N-[4-[[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435593
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 54422920
3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 161398209
2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 91265827
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329969
2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 175985192
3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208856

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 72739034) is 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)C(Br)=Cc2ccc(N(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XEVDCKYPEXDAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-22(2)15-8-6-13(7-9-15)10-16(21)19(23)14-11-17(24-3)20(26-5)18(12-14)25-4/h6-12H,1-5H3.
What are the key properties of 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 420.30 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 72739034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).