(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

C19H18BrNO5 — CID 87978462

IUPAC(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C(Br)=C\c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C19H18BrNO5/c1-3-24-15-5-4-12(9-14(15)21)18(22)13(20)6-11-7-16(23-2)19-17(8-11)25-10-26-19/h4-9H,3,10,21H2,1-2H3/b13-6+
InChIKeyCZQNWALOPUEHLJ-AWNIVKPZSA-N
MW420.26 g/mol
LogP4.02
Rot. Bonds6

About (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 87978462) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID87978462
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C(Br)=C\c2cc(OC)c3c(c2)OCO3)cc1N
InChIInChI=1S/C19H18BrNO5/c1-3-24-15-5-4-12(9-14(15)21)18(22)13(20)6-11-7-16(23-2)19-17(8-11)25-10-26-19/h4-9H,3,10,21H2,1-2H3/b13-6+
InChIKeyCZQNWALOPUEHLJ-AWNIVKPZSA-N
XLogP4.02
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 54.02
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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Related Compounds

(E)-1-(3-amino-4-methoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978721
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978749
1-(4-amino-3-ethoxyphenyl)-2-chloro-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 91434404
(E)-1-[3-amino-4-(dimethylamino)phenyl]-2-chloro-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87979705
1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 91462857
(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 87978465
2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
CID 6311286
2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
CID 90712287
(E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 87978479
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 87978462) is (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is CCOc1ccc(C(=O)/C(Br)=C\c2cc(OC)c3c(c2)OCO3)cc1N.
What is the InChIKey of (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is CZQNWALOPUEHLJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-3-24-15-5-4-12(9-14(15)21)18(22)13(20)6-11-7-16(23-2)19-17(8-11)25-10-26-19/h4-9H,3,10,21H2,1-2H3/b13-6+.
What are the key properties of (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 420.26 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 87978462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).