methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate

C14H11Cl3O2 — CID 174899487

IUPACmethyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
SMILESCOC(=O)C(c1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C14H11Cl3O2/c1-19-13(18)12(14(15,16)17)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3
InChIKeyKBNFYXYQQKEJED-UHFFFAOYSA-N
MW317.60 g/mol
LogP4.47
Rot. Bonds2

About methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate

methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate (PubChem CID 174899487) has the molecular formula C14H11Cl3O2 and a molecular weight of 317.60 g/mol. Its IUPAC name is methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
PubChem CID174899487
Molecular FormulaC14H11Cl3O2
Molecular Weight317.60 g/mol
Exact Mass315.98
IUPAC Namemethyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
SMILESCOC(=O)C(c1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C14H11Cl3O2/c1-19-13(18)12(14(15,16)17)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3
InChIKeyKBNFYXYQQKEJED-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
methyl 3-amino-2-naphthalen-1-ylpropanoate;hydrochloride
CID 19963460
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163
dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate
CID 101083773
dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate
CID 11001003
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177
methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate
CID 89115369
2,2,2-trichloro-N-(1-naphthalen-1-ylethyl)acetamide
CID 14511505
methyl 2-naphthalen-1-yl-2-phenylmethoxyacetate
CID 20726922
methyl 3-(benzylcarbamoylamino)-2-naphthalen-1-ylpropanoate
CID 19963470

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate?
The IUPAC name of methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate (CID 174899487) is methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate.
What is the SMILES notation for methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate?
The canonical SMILES for methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate is COC(=O)C(c1cccc2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate?
The InChIKey is KBNFYXYQQKEJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3O2/c1-19-13(18)12(14(15,16)17)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3.
What are the key properties of methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate?
methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate has a molecular weight of 317.60 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate is sourced from PubChem (CID 174899487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).