1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

C18H16BrNO5 — CID 91462857

IUPAC1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(Br)=Cc2cc3c(cc2OC)OCO3)ccc1N
InChIInChI=1S/C18H16BrNO5/c1-22-14-8-17-16(24-9-25-17)7-11(14)5-12(19)18(21)10-3-4-13(20)15(6-10)23-2/h3-8H,9,20H2,1-2H3
InChIKeyBLWRJECMPLGIBJ-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.63
Rot. Bonds5

About 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 91462857) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID91462857
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(Br)=Cc2cc3c(cc2OC)OCO3)ccc1N
InChIInChI=1S/C18H16BrNO5/c1-22-14-8-17-16(24-9-25-17)7-11(14)5-12(19)18(21)10-3-4-13(20)15(6-10)23-2/h3-8H,9,20H2,1-2H3
InChIKeyBLWRJECMPLGIBJ-UHFFFAOYSA-N
XLogP3.63
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.63
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-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978849
(E)-1-(4-amino-3-ethoxyphenyl)-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 87978479
(E)-1-(3-amino-4-methoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978721
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 91314321
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 91497538
(E)-1-(3-amino-4-ethoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978462
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
(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
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978749
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
5-ethenyl-6-methoxy-1,3-benzodioxole
CID 102182518
methyl 4-amino-3-methoxybenzoate
CID 602411

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 91462857) is 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is COc1cc(C(=O)C(Br)=Cc2cc3c(cc2OC)OCO3)ccc1N.
What is the InChIKey of 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is BLWRJECMPLGIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-22-14-8-17-16(24-9-25-17)7-11(14)5-12(19)18(21)10-3-4-13(20)15(6-10)23-2/h3-8H,9,20H2,1-2H3.
What are the key properties of 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 406.23 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 91462857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).