(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one

C15H13BrO3 — CID 18462437

IUPAC(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one
SMILESCOc1ccc2cc(/C(O)=C/C(C)=O)ccc2c1Br
InChIInChI=1S/C15H13BrO3/c1-9(17)7-13(18)11-3-5-12-10(8-11)4-6-14(19-2)15(12)16/h3-8,18H,1-2H3/b13-7-
InChIKeyQIOHYCZTLPXUFR-QPEQYQDCSA-N
MW321.17 g/mol
LogP4.10
Rot. Bonds3

About (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one

(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one (PubChem CID 18462437) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one
PubChem CID18462437
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one
SMILESCOc1ccc2cc(/C(O)=C/C(C)=O)ccc2c1Br
InChIInChI=1S/C15H13BrO3/c1-9(17)7-13(18)11-3-5-12-10(8-11)4-6-14(19-2)15(12)16/h3-8,18H,1-2H3/b13-7-
InChIKeyQIOHYCZTLPXUFR-QPEQYQDCSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-6-methoxynaphthalen-2-yl)-3,3-dimethylbutan-1-one
CID 102444270
(4R,5R)-2-(5-bromo-6-methoxynaphthalen-2-yl)-1,3-dioxolane-4,5-dicarboxylic acid
CID 139635735
1-(6-methoxy-5-methylnaphthalen-2-yl)ethanone
CID 20641233
2-(5-bromo-6-methoxynaphthalen-2-yl)propanamide
CID 19821063
1-(5-iodo-6-methoxynaphthalen-2-yl)ethanone
CID 163524039
5-acetamido-6-methoxynaphthalene-2-carboxylic acid
CID 167738433
(2R,3Z)-1-(5-bromo-6-methoxynaphthalen-2-yl)-3-[(2,4-dichlorophenyl)methoxyimino]-2-methylpropan-1-one
CID 42550417
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
[6-methoxy-5-[2-methoxy-6-(4-methoxybenzoyl)naphthalen-1-yl]naphthalen-2-yl]-(4-methoxyphenyl)methanone
CID 11204032
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
2-[2-[(5-bromo-6-methoxynaphthalen-2-yl)methyl]-3-oxocyclohexen-1-yl]acetic acid
CID 15284124
methyl 5-chloro-6-methoxynaphthalene-2-carboxylate
CID 154003587

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one (CID 18462437) is (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one is COc1ccc2cc(/C(O)=C/C(C)=O)ccc2c1Br.
What is the InChIKey of (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one?
The InChIKey is QIOHYCZTLPXUFR-QPEQYQDCSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-9(17)7-13(18)11-3-5-12-10(8-11)4-6-14(19-2)15(12)16/h3-8,18H,1-2H3/b13-7-.
What are the key properties of (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one?
(Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one has a molecular weight of 321.17 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-bromo-6-methoxynaphthalen-2-yl)-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 18462437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).