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

C15H11BrO5 — CID 77136676

IUPAC1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)c(O)c1)c1cc(O)c(O)cc1Br
InChIInChI=1S/C15H11BrO5/c16-10-7-15(21)14(20)6-9(10)11(17)3-1-8-2-4-12(18)13(19)5-8/h1-7,18-21H
InChIKeyNWXOWSOFKLEYFC-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.17
Rot. Bonds3

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

1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 77136676) has the molecular formula C15H11BrO5 and a molecular weight of 351.15 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID77136676
Molecular FormulaC15H11BrO5
Molecular Weight351.15 g/mol
Exact Mass349.98
IUPAC Name1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)c(O)c1)c1cc(O)c(O)cc1Br
InChIInChI=1S/C15H11BrO5/c16-10-7-15(21)14(20)6-9(10)11(17)3-1-8-2-4-12(18)13(19)5-8/h1-7,18-21H
InChIKeyNWXOWSOFKLEYFC-UHFFFAOYSA-N
XLogP3.17
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 72742151
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-1-(4-chlorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 14977361
(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707388
(E)-3-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
CID 56946404
(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 14977375
(E)-3-(3-bromo-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 24827798

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (CID 77136676) is 1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(O)c(O)c1)c1cc(O)c(O)cc1Br.
What is the InChIKey of 1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is NWXOWSOFKLEYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO5/c16-10-7-15(21)14(20)6-9(10)11(17)3-1-8-2-4-12(18)13(19)5-8/h1-7,18-21H.
What are the key properties of 1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 351.15 g/mol, XLogP of 3.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 77136676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).