[1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate

C15H13ClO2 — CID 66808309

IUPAC[1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate
SMILESC=Cc1cc(OC(C)=O)c(CCl)c2ccccc12
InChIInChI=1S/C15H13ClO2/c1-3-11-8-15(18-10(2)17)14(9-16)13-7-5-4-6-12(11)13/h3-8H,1,9H2,2H3
InChIKeyQLXMOQJPCRXHRO-UHFFFAOYSA-N
MW260.72 g/mol
LogP4.15
Rot. Bonds3

About [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate

[1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate (PubChem CID 66808309) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate
PubChem CID66808309
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name[1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate
SMILESC=Cc1cc(OC(C)=O)c(CCl)c2ccccc12
InChIInChI=1S/C15H13ClO2/c1-3-11-8-15(18-10(2)17)14(9-16)13-7-5-4-6-12(11)13/h3-8H,1,9H2,2H3
InChIKeyQLXMOQJPCRXHRO-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetomenaphthone
CID 11310
1-Naphthyl acetate
CID 13247
2-Naphthyl acetate
CID 73709
4-Methyl-2H-benzo[h]chromen-2-one
CID 602862
1,4-Diacetoxynaphthalene
CID 79775
1,1'-(2-Methyl-1,4-naphthalenediyl) dibutanoate
CID 40747
2-acetyl-3H-benzo(f)chromen-3-one
CID 748172
2-Naphthyl butyrate
CID 347991
alpha-Naphthyl butyrate
CID 76571
Bunaprolast
CID 68730
3H-naphtho(2,1-b)pyran-3-one
CID 165218
4-Hydroxy-2-methyl-1-naphthyl acetate
CID 313134

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate?
The IUPAC name of [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate (CID 66808309) is [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate.
What is the SMILES notation for [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate?
The canonical SMILES for [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate is C=Cc1cc(OC(C)=O)c(CCl)c2ccccc12.
What is the InChIKey of [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate?
The InChIKey is QLXMOQJPCRXHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2/c1-3-11-8-15(18-10(2)17)14(9-16)13-7-5-4-6-12(11)13/h3-8H,1,9H2,2H3.
What are the key properties of [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate?
[1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate has a molecular weight of 260.72 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate is sourced from PubChem (CID 66808309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).