(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one

C15H12BrNO2 — CID 166741314

IUPAC(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one
SMILESNc1ccc(C(=O)/C=C/c2ccc(O)cc2Br)cc1
InChIInChI=1S/C15H12BrNO2/c16-14-9-13(18)7-3-10(14)4-8-15(19)11-1-5-12(17)6-2-11/h1-9,18H,17H2/b8-4+
InChIKeyXCWFHOXBPNAVQV-XBXARRHUSA-N
MW318.17 g/mol
LogP3.63
Rot. Bonds3

About (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 166741314) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one
PubChem CID166741314
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one
SMILESNc1ccc(C(=O)/C=C/c2ccc(O)cc2Br)cc1
InChIInChI=1S/C15H12BrNO2/c16-14-9-13(18)7-3-10(14)4-8-15(19)11-1-5-12(17)6-2-11/h1-9,18H,17H2/b8-4+
InChIKeyXCWFHOXBPNAVQV-XBXARRHUSA-N
XLogP3.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 16638666
3-(2-amino-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 174590880
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
3-amino-1-(4-aminophenyl)prop-2-en-1-one
CID 70629831
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
3-(2-aminophenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 68666739
(Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 102469351
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one (CID 166741314) is (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one is Nc1ccc(C(=O)/C=C/c2ccc(O)cc2Br)cc1.
What is the InChIKey of (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is XCWFHOXBPNAVQV-XBXARRHUSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-14-9-13(18)7-3-10(14)4-8-15(19)11-1-5-12(17)6-2-11/h1-9,18H,17H2/b8-4+.
What are the key properties of (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 318.17 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 166741314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).