sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate

C66H53Cl3F3N6NaO14 — CID 158498393

IUPACsodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(-c3ccccc3O)nc(-c3ccc(Cl)c(F)c3)n2)CC1.COC(=O)C1(Oc2cc(-c3ccccc3OCCO)nc(-c3ccc(Cl)c(F)c3)n2)CC1.O=C([O-])C1(Oc2cc(-c3ccccc3OCCO)nc(-c3ccc(Cl)c(F)c3)n2)CC1.[Na+]
InChIInChI=1S/C23H20ClFN2O5.C22H18ClFN2O5.C21H16ClFN2O4.Na/c1-30-22(29)23(8-9-23)32-20-13-18(15-4-2-3-5-19(15)31-11-10-28)26-21(27-20)14-6-7-16(24)17(25)12-14;23-15-6-5-13(11-16(15)24)20-25-17(14-3-1-2-4-18(14)30-10-9-27)12-19(26-20)31-22(7-8-22)21(28)29;1-28-20(27)21(8-9-21)29-18-11-16(13-4-2-3-5-17(13)26)24-19(25-18)12-6-7-14(22)15(23)10-12;/h2-7,12-13,28H,8-11H2,1H3;1-6,11-12,27H,7-10H2,(H,28,29);2-7,10-11,26H,8-9H2,1H3;/q;;;+1/p-1
InChIKeyHJOQZVYENZCCSU-UHFFFAOYSA-M
MW1340.52 g/mol
LogP8.09
Rot. Bonds21

About sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate

sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate (PubChem CID 158498393) has the molecular formula C66H53Cl3F3N6NaO14 and a molecular weight of 1340.52 g/mol. Its IUPAC name is sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
PubChem CID158498393
Molecular FormulaC66H53Cl3F3N6NaO14
Molecular Weight1340.52 g/mol
Exact Mass1338.25
IUPAC Namesodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(-c3ccccc3O)nc(-c3ccc(Cl)c(F)c3)n2)CC1.COC(=O)C1(Oc2cc(-c3ccccc3OCCO)nc(-c3ccc(Cl)c(F)c3)n2)CC1.O=C([O-])C1(Oc2cc(-c3ccccc3OCCO)nc(-c3ccc(Cl)c(F)c3)n2)CC1.[Na+]
InChIInChI=1S/C23H20ClFN2O5.C22H18ClFN2O5.C21H16ClFN2O4.Na/c1-30-22(29)23(8-9-23)32-20-13-18(15-4-2-3-5-19(15)31-11-10-28)26-21(27-20)14-6-7-16(24)17(25)12-14;23-15-6-5-13(11-16(15)24)20-25-17(14-3-1-2-4-18(14)30-10-9-27)12-19(26-20)31-22(7-8-22)21(28)29;1-28-20(27)21(8-9-21)29-18-11-16(13-4-2-3-5-17(13)26)24-19(25-18)12-6-7-14(22)15(23)10-12;/h2-7,12-13,28H,8-11H2,1H3;1-6,11-12,27H,7-10H2,(H,28,29);2-7,10-11,26H,8-9H2,1H3;/q;;;+1/p-1
InChIKeyHJOQZVYENZCCSU-UHFFFAOYSA-M
XLogP8.09
TPSA276.91 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.52
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The IUPAC name of sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate (CID 158498393) is sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate.
What is the SMILES notation for sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The canonical SMILES for sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate is COC(=O)C1(Oc2cc(-c3ccccc3O)nc(-c3ccc(Cl)c(F)c3)n2)CC1.COC(=O)C1(Oc2cc(-c3ccccc3OCCO)nc(-c3ccc(Cl)c(F)c3)n2)CC1.O=C([O-])C1(Oc2cc(-c3ccccc3OCCO)nc(-c3ccc(Cl)c(F)c3)n2)CC1.[Na+].
What is the InChIKey of sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The InChIKey is HJOQZVYENZCCSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20ClFN2O5.C22H18ClFN2O5.C21H16ClFN2O4.Na/c1-30-22(29)23(8-9-23)32-20-13-18(15-4-2-3-5-19(15)31-11-10-28)26-21(27-20)14-6-7-16(24)17(25)12-14;23-15-6-5-13(11-16(15)24)20-25-17(14-3-1-2-4-18(14)30-10-9-27)12-19(26-20)31-22(7-8-22)21(28)29;1-28-20(27)21(8-9-21)29-18-11-16(13-4-2-3-5-17(13)26)24-19(25-18)12-6-7-14(22)15(23)10-12;/h2-7,12-13,28H,8-11H2,1H3;1-6,11-12,27H,7-10H2,(H,28,29);2-7,10-11,26H,8-9H2,1H3;/q;;;+1/p-1.
What are the key properties of sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate?
sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate has a molecular weight of 1340.52 g/mol, XLogP of 8.09, 21 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]pyrimidin-4-yl]oxycyclopropane-1-carboxylate;methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate is sourced from PubChem (CID 158498393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).