methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate

C19H14Cl2O3 — CID 154574446

IUPACmethyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(Oc3ccc(Cl)cc3)cc2cc1CCl
InChIInChI=1S/C19H14Cl2O3/c1-23-19(22)18-10-12-2-5-17(9-13(12)8-14(18)11-20)24-16-6-3-15(21)4-7-16/h2-10H,11H2,1H3
InChIKeyJYEZEPPPQKGMIX-UHFFFAOYSA-N
MW361.22 g/mol
LogP5.81
Rot. Bonds4

About methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate

methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate (PubChem CID 154574446) has the molecular formula C19H14Cl2O3 and a molecular weight of 361.22 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate
PubChem CID154574446
Molecular FormulaC19H14Cl2O3
Molecular Weight361.22 g/mol
Exact Mass360.03
IUPAC Namemethyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(Oc3ccc(Cl)cc3)cc2cc1CCl
InChIInChI=1S/C19H14Cl2O3/c1-23-19(22)18-10-12-2-5-17(9-13(12)8-14(18)11-20)24-16-6-3-15(21)4-7-16/h2-10H,11H2,1H3
InChIKeyJYEZEPPPQKGMIX-UHFFFAOYSA-N
XLogP5.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.22
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
[5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium
CID 142435991
methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
CID 178095964
1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
CID 677479
methyl 4-chloro-2-[[2-(3-phenoxyphenyl)acetyl]amino]benzoate
CID 10023622
methyl 2-[[2-[6-[6-[(4-chlorophenyl)methoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
CID 20602830
1-[4-(4-chlorophenoxy)phenyl]propan-2-one
CID 18000323
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
CID 161221792
CID 161221792

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate (CID 154574446) is methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate is COC(=O)c1cc2ccc(Oc3ccc(Cl)cc3)cc2cc1CCl.
What is the InChIKey of methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate?
The InChIKey is JYEZEPPPQKGMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2O3/c1-23-19(22)18-10-12-2-5-17(9-13(12)8-14(18)11-20)24-16-6-3-15(21)4-7-16/h2-10H,11H2,1H3.
What are the key properties of methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate?
methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate has a molecular weight of 361.22 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 154574446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).