1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one

C16H16O2 — CID 113325070

IUPAC1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1cccc2ccc(OC)cc12
InChIInChI=1S/C16H16O2/c1-11(2)16(17)9-13-6-4-5-12-7-8-14(18-3)10-15(12)13/h4-8,10H,1,9H2,2-3H3
InChIKeyFINILMOXZYXZCK-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.54
Rot. Bonds4

About 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one

1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one (PubChem CID 113325070) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one
PubChem CID113325070
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1cccc2ccc(OC)cc12
InChIInChI=1S/C16H16O2/c1-11(2)16(17)9-13-6-4-5-12-7-8-14(18-3)10-15(12)13/h4-8,10H,1,9H2,2-3H3
InChIKeyFINILMOXZYXZCK-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.54
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

N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200
N,N-bis[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 68534392
1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-amine
CID 115506222
methanol;N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 174597749
1-cyclopropyl-3-(7-methoxynaphthalen-1-yl)propan-2-one
CID 113325067
N-[1,1,2,2-tetradeuterio-2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 25174420
N-[3-(7-methoxynaphthalen-1-yl)propyl]acetamide
CID 10220759
2-(6-methoxynaphthalen-1-yl)acetic acid
CID 10398394
5-(7-methoxynaphthalen-1-yl)pentanamide
CID 67627444
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;sulfuric acid
CID 71529133
methyl 2-(7-methoxynaphthalen-1-yl)ethanimidate
CID 115506313
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;propanedioic acid
CID 71477284

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one (CID 113325070) is 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1cccc2ccc(OC)cc12.
What is the InChIKey of 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one?
The InChIKey is FINILMOXZYXZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-11(2)16(17)9-13-6-4-5-12-7-8-14(18-3)10-15(12)13/h4-8,10H,1,9H2,2-3H3.
What are the key properties of 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one?
1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one has a molecular weight of 240.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 113325070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).