3-(6-methoxynaphthalen-2-yl)but-3-en-2-one

C15H14O2 — CID 142826310

IUPAC3-(6-methoxynaphthalen-2-yl)but-3-en-2-one
SMILESC=C(C(C)=O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C15H14O2/c1-10(11(2)16)12-4-5-14-9-15(17-3)7-6-13(14)8-12/h4-9H,1H2,2-3H3
InChIKeyKQRHGLQLQSZZTL-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.45
Rot. Bonds3

About 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one

3-(6-methoxynaphthalen-2-yl)but-3-en-2-one (PubChem CID 142826310) has the molecular formula C15H14O2 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-(6-methoxynaphthalen-2-yl)but-3-en-2-one
PubChem CID142826310
Molecular FormulaC15H14O2
Molecular Weight226.27 g/mol
Exact Mass226.10
IUPAC Name3-(6-methoxynaphthalen-2-yl)but-3-en-2-one
SMILESC=C(C(C)=O)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C15H14O2/c1-10(11(2)16)12-4-5-14-9-15(17-3)7-6-13(14)8-12/h4-9H,1H2,2-3H3
InChIKeyKQRHGLQLQSZZTL-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-6-methoxynaphthalene
CID 143060340
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
4-(6-methoxynaphthalene-2-carbonyl)benzoic acid
CID 70129561
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
(Z)-3-(6-methoxynaphthalen-2-yl)but-2-enal
CID 42611332
(6-methoxynaphthalen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477818
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
1,5-bis(6-methoxynaphthalen-2-yl)-3-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]pentane-1,5-dione
CID 10793824
6-methoxy-N-methylnaphthalene-2-carbohydrazide
CID 116845699
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]azanium chloride
CID 141138578
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
(3,4-dichlorophenyl)-(6-methoxynaphthalen-2-yl)methanone
CID 146007325

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one?
The IUPAC name of 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one (CID 142826310) is 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one.
What is the SMILES notation for 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one?
The canonical SMILES for 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one is C=C(C(C)=O)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one?
The InChIKey is KQRHGLQLQSZZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c1-10(11(2)16)12-4-5-14-9-15(17-3)7-6-13(14)8-12/h4-9H,1H2,2-3H3.
What are the key properties of 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one?
3-(6-methoxynaphthalen-2-yl)but-3-en-2-one has a molecular weight of 226.27 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxynaphthalen-2-yl)but-3-en-2-one is sourced from PubChem (CID 142826310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).