(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C20H21BrN2O4 — CID 87980417

IUPAC(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1c(/C=C(/Br)C(=O)c2ccc(N)c(N(C)C)c2)ccc2c1OCCO2
InChIInChI=1S/C20H21BrN2O4/c1-23(2)16-11-12(4-6-15(16)22)18(24)14(21)10-13-5-7-17-20(19(13)25-3)27-9-8-26-17/h4-7,10-11H,8-9,22H2,1-3H3/b14-10+
InChIKeyAJALKEWKNBZNGC-GXDHUFHOSA-N
MW433.30 g/mol
LogP3.73
Rot. Bonds5

About (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 87980417) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID87980417
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCOc1c(/C=C(/Br)C(=O)c2ccc(N)c(N(C)C)c2)ccc2c1OCCO2
InChIInChI=1S/C20H21BrN2O4/c1-23(2)16-11-12(4-6-15(16)22)18(24)14(21)10-13-5-7-17-20(19(13)25-3)27-9-8-26-17/h4-7,10-11H,8-9,22H2,1-3H3/b14-10+
InChIKeyAJALKEWKNBZNGC-GXDHUFHOSA-N
XLogP3.73
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 87980417) is (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is COc1c(/C=C(/Br)C(=O)c2ccc(N)c(N(C)C)c2)ccc2c1OCCO2.
What is the InChIKey of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is AJALKEWKNBZNGC-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-23(2)16-11-12(4-6-15(16)22)18(24)14(21)10-13-5-7-17-20(19(13)25-3)27-9-8-26-17/h4-7,10-11H,8-9,22H2,1-3H3/b14-10+.
What are the key properties of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 433.30 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 87980417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).