1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one

C20H15BrO3 — CID 154574212

IUPAC1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(Br)ccc2O)c2ccccc12
InChIInChI=1S/C20H15BrO3/c1-24-20-11-7-13(15-4-2-3-5-16(15)20)6-9-18(22)17-12-14(21)8-10-19(17)23/h2-12,23H,1H3
InChIKeyDUXZCSGIBNZOIT-UHFFFAOYSA-N
MW383.24 g/mol
LogP5.21
Rot. Bonds4

About 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one

1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one (PubChem CID 154574212) has the molecular formula C20H15BrO3 and a molecular weight of 383.24 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
PubChem CID154574212
Molecular FormulaC20H15BrO3
Molecular Weight383.24 g/mol
Exact Mass382.02
IUPAC Name1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(Br)ccc2O)c2ccccc12
InChIInChI=1S/C20H15BrO3/c1-24-20-11-7-13(15-4-2-3-5-16(15)20)6-9-18(22)17-12-14(21)8-10-19(17)23/h2-12,23H,1H3
InChIKeyDUXZCSGIBNZOIT-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.24
LogP ≤ 55.21
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)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 142740667
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
(E)-1-(5-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 75362881
(E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 166635556
(E)-3-(2-aminophenyl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 6474698
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
5-bromo-2-hydroxy-3-[3-(2-methoxyphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
CID 71966517
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6447965
(E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 162624464

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one (CID 154574212) is 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc(Br)ccc2O)c2ccccc12.
What is the InChIKey of 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one?
The InChIKey is DUXZCSGIBNZOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO3/c1-24-20-11-7-13(15-4-2-3-5-16(15)20)6-9-18(22)17-12-14(21)8-10-19(17)23/h2-12,23H,1H3.
What are the key properties of 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one?
1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one has a molecular weight of 383.24 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 154574212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).