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

C16H13BrO3 — CID 9067365

IUPAC(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C16H13BrO3/c1-20-13-6-4-12(5-7-13)15(18)8-2-11-3-9-16(19)14(17)10-11/h2-10,19H,1H3/b8-2+
InChIKeyXKYPCEZOCNDCNO-KRXBUXKQSA-N
MW333.18 g/mol
LogP4.06
Rot. Bonds4

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

(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 9067365) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID9067365
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1
InChIInChI=1S/C16H13BrO3/c1-20-13-6-4-12(5-7-13)15(18)8-2-11-3-9-16(19)14(17)10-11/h2-10,19H,1H3/b8-2+
InChIKeyXKYPCEZOCNDCNO-KRXBUXKQSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 24827798
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 39051044
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76878385
(E)-1-(4-hydroxy-3-propanoylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 15643084
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 9067365) is (E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is XKYPCEZOCNDCNO-KRXBUXKQSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-20-13-6-4-12(5-7-13)15(18)8-2-11-3-9-16(19)14(17)10-11/h2-10,19H,1H3/b8-2+.
What are the key properties of (E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 333.18 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 9067365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).