ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate

C26H23ClN2O4 — CID 91990722

IUPACethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1cc(-c2ccccc2)nc(-c2ccc3cc(OCCCl)ccc3c2)n1
InChIInChI=1S/C26H23ClN2O4/c1-2-31-25(30)17-33-24-16-23(18-6-4-3-5-7-18)28-26(29-24)21-9-8-20-15-22(32-13-12-27)11-10-19(20)14-21/h3-11,14-16H,2,12-13,17H2,1H3
InChIKeyFQJCGHYMAIXTCV-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.52
Rot. Bonds9

About ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate

ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate (PubChem CID 91990722) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate
PubChem CID91990722
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Nameethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1cc(-c2ccccc2)nc(-c2ccc3cc(OCCCl)ccc3c2)n1
InChIInChI=1S/C26H23ClN2O4/c1-2-31-25(30)17-33-24-16-23(18-6-4-3-5-7-18)28-26(29-24)21-9-8-20-15-22(32-13-12-27)11-10-19(20)14-21/h3-11,14-16H,2,12-13,17H2,1H3
InChIKeyFQJCGHYMAIXTCV-UHFFFAOYSA-N
XLogP5.52
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxyacetate
CID 135932177
ethyl 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
CID 135932191
2-[6-[4-(carboxymethoxy)-6-methylpyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid
CID 10177050
benzyl 2-[2-(6-hydroxynaphthalen-2-yl)-6-methylpyrimidin-4-yl]oxyacetate
CID 135449938
2-[[4-(2-ethoxy-2-oxoethoxy)-6-phenylpyrimidin-2-yl]-(2-ethoxy-2-oxoethyl)amino]acetic acid
CID 24886588
ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 58134196
ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride
CID 70301170
sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
CID 135932192
ethyl 2-[6-(6-cyclopentyloxy-2-pyridinyl)naphthalen-2-yl]oxyacetate
CID 121447093
ethyl 2-[6-(1,3-oxazol-2-yl)naphthalen-2-yl]oxyacetate
CID 10447326
sodium;2,4-dichloro-6-(4-fluorophenyl)pyrimidine;2-[2-(3,5-difluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(3,5-difluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;2,4,6-trichloropyrimidine
CID 159742622
ethyl 2-isoquinolin-6-yloxyacetate
CID 138975938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate (CID 91990722) is ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate is CCOC(=O)COc1cc(-c2ccccc2)nc(-c2ccc3cc(OCCCl)ccc3c2)n1.
What is the InChIKey of ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate?
The InChIKey is FQJCGHYMAIXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-2-31-25(30)17-33-24-16-23(18-6-4-3-5-7-18)28-26(29-24)21-9-8-20-15-22(32-13-12-27)11-10-19(20)14-21/h3-11,14-16H,2,12-13,17H2,1H3.
What are the key properties of ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate?
ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate has a molecular weight of 462.93 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 91990722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).