3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one

C20H22BrNO6 — CID 173208856

IUPAC3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=C(Br)C(=O)c2cc(OC)c(OC)c(OC)c2OC)ccc1N
InChIInChI=1S/C20H22BrNO6/c1-24-15-9-11(6-7-14(15)22)8-13(21)17(23)12-10-16(25-2)19(27-4)20(28-5)18(12)26-3/h6-10H,22H2,1-5H3
InChIKeyGCDSCSWRSBHTAR-UHFFFAOYSA-N
MW452.30 g/mol
LogP3.93
Rot. Bonds8

About 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one

3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one (PubChem CID 173208856) has the molecular formula C20H22BrNO6 and a molecular weight of 452.30 g/mol. Its IUPAC name is 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
PubChem CID173208856
Molecular FormulaC20H22BrNO6
Molecular Weight452.30 g/mol
Exact Mass451.06
IUPAC Name3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=C(Br)C(=O)c2cc(OC)c(OC)c(OC)c2OC)ccc1N
InChIInChI=1S/C20H22BrNO6/c1-24-15-9-11(6-7-14(15)22)8-13(21)17(23)12-10-16(25-2)19(27-4)20(28-5)18(12)26-3/h6-10H,22H2,1-5H3
InChIKeyGCDSCSWRSBHTAR-UHFFFAOYSA-N
XLogP3.93
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
2-[(3-amino-4-ethoxyphenyl)methylidene]-3-methyl-1-(2,3,4,5-tetramethoxyphenyl)butan-1-one
CID 173218308
3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 173208401
(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87980124
(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87978470
3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173218499
2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 72739034
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
4-[(E)-but-1-enyl]-2-methoxyaniline
CID 170101265
2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173208501
1-[3-amino-4-(dimethylamino)phenyl]-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 91423336

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one (CID 173208856) is 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one is COc1cc(C=C(Br)C(=O)c2cc(OC)c(OC)c(OC)c2OC)ccc1N.
What is the InChIKey of 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
The InChIKey is GCDSCSWRSBHTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO6/c1-24-15-9-11(6-7-14(15)22)8-13(21)17(23)12-10-16(25-2)19(27-4)20(28-5)18(12)26-3/h6-10H,22H2,1-5H3.
What are the key properties of 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one?
3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one has a molecular weight of 452.30 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxyphenyl)-2-bromo-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 173208856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).