(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

C15H11BrO4 — CID 16638666

IUPAC(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(O)c(O)cc1Br)c1ccc(O)cc1
InChIInChI=1S/C15H11BrO4/c16-12-8-15(20)14(19)7-10(12)3-6-13(18)9-1-4-11(17)5-2-9/h1-8,17,19-20H/b6-3+
InChIKeyVXCDMGMHCIKCLU-ZZXKWVIFSA-N
MW335.15 g/mol
LogP3.46
Rot. Bonds3

About (E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 16638666) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID16638666
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(O)c(O)cc1Br)c1ccc(O)cc1
InChIInChI=1S/C15H11BrO4/c16-12-8-15(20)14(19)7-10(12)3-6-13(18)9-1-4-11(17)5-2-9/h1-8,17,19-20H/b6-3+
InChIKeyVXCDMGMHCIKCLU-ZZXKWVIFSA-N
XLogP3.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one
CID 166741314
(E)-1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CID 14440598
(E)-1-phenyl-3-(2,4,5-trihydroxyphenyl)prop-2-en-1-one
CID 146448432
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 76871231
(Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 102469351
1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071491
(E)-1-(3,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 71462728
(E)-3-(3-bromo-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 24827798
(E)-1-(4-hydroxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 7946173
(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)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 16638666) is (E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1cc(O)c(O)cc1Br)c1ccc(O)cc1.
What is the InChIKey of (E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is VXCDMGMHCIKCLU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H11BrO4/c16-12-8-15(20)14(19)7-10(12)3-6-13(18)9-1-4-11(17)5-2-9/h1-8,17,19-20H/b6-3+.
What are the key properties of (E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 335.15 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 16638666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).