naphthalen-2-yl 4-chlorobutanoate

C14H13ClO2 — CID 532367

IUPACnaphthalen-2-yl 4-chlorobutanoate
SMILESO=C(CCCCl)Oc1ccc2ccccc2c1
InChIInChI=1S/C14H13ClO2/c15-9-3-6-14(16)17-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyKNSGPNGISXLZHO-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.76
Rot. Bonds4

About naphthalen-2-yl 4-chlorobutanoate

naphthalen-2-yl 4-chlorobutanoate (PubChem CID 532367) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is naphthalen-2-yl 4-chlorobutanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-chlorobutanoate
PubChem CID532367
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Namenaphthalen-2-yl 4-chlorobutanoate
SMILESO=C(CCCCl)Oc1ccc2ccccc2c1
InChIInChI=1S/C14H13ClO2/c15-9-3-6-14(16)17-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10H,3,6,9H2
InChIKeyKNSGPNGISXLZHO-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.76
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

1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718745
naphthalen-2-yl 4-bromobutanoate
CID 532375
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
naphthalen-2-yl 3-aminopropanoate
CID 82113672
naphthalen-2-yl 3-sulfanylpropanoate
CID 169079274
naphthalen-2-yl undec-10-enoate
CID 4206376
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
1-O-(2-methylpropyl) 7-O-naphthalen-2-yl heptanedioate
CID 91718854
1-O-(2-methylpropyl) 10-O-naphthalen-2-yl decanedioate
CID 91718888
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 4-chlorobutanoate?
The IUPAC name of naphthalen-2-yl 4-chlorobutanoate (CID 532367) is naphthalen-2-yl 4-chlorobutanoate.
What is the SMILES notation for naphthalen-2-yl 4-chlorobutanoate?
The canonical SMILES for naphthalen-2-yl 4-chlorobutanoate is O=C(CCCCl)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 4-chlorobutanoate?
The InChIKey is KNSGPNGISXLZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2/c15-9-3-6-14(16)17-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10H,3,6,9H2.
What are the key properties of naphthalen-2-yl 4-chlorobutanoate?
naphthalen-2-yl 4-chlorobutanoate has a molecular weight of 248.71 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4-chlorobutanoate is sourced from PubChem (CID 532367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).