(E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one

C16H14BrNO3 — CID 54583805

IUPAC(E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(N)c1
InChIInChI=1S/C16H14BrNO3/c1-21-16-9-15(20)13(17)8-11(16)5-6-14(19)10-3-2-4-12(18)7-10/h2-9,20H,18H2,1H3/b6-5+
InChIKeyQBNJPHREIZHCJV-AATRIKPKSA-N
MW348.20 g/mol
LogP3.64
Rot. Bonds4

About (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one

(E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one (PubChem CID 54583805) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
PubChem CID54583805
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name(E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(N)c1
InChIInChI=1S/C16H14BrNO3/c1-21-16-9-15(20)13(17)8-11(16)5-6-14(19)10-3-2-4-12(18)7-10/h2-9,20H,18H2,1H3/b6-5+
InChIKeyQBNJPHREIZHCJV-AATRIKPKSA-N
XLogP3.64
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 54580826
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6447965
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
[3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 155809898
(E)-1-(3-aminophenyl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 155817922
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
(E)-3-[3-[(E)-3-(3-aminophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 88915064
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644024
(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8832164
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 7515461

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one (CID 54583805) is (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one is COc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(N)c1.
What is the InChIKey of (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QBNJPHREIZHCJV-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-21-16-9-15(20)13(17)8-11(16)5-6-14(19)10-3-2-4-12(18)7-10/h2-9,20H,18H2,1H3/b6-5+.
What are the key properties of (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one?
(E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 348.20 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54583805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).