(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate

C36H41Cl2NO5 — CID 87515648

IUPAC(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1.C[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C)(C)C1
InChIInChI=1S/C21H20Cl2O3.C15H21NO2/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15;1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h3-12,17,19H,13H2,1-2H3;4-6,10-11,13H,7-9H2,1-3H3/t;11-,13-/m.1/s1
InChIKeyHBOCNJOVSIJEBI-YNOMLHRESA-N
MW638.63 g/mol
LogP9.57
Rot. Bonds8

About (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate

(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate (PubChem CID 87515648) has the molecular formula C36H41Cl2NO5 and a molecular weight of 638.63 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
PubChem CID87515648
Molecular FormulaC36H41Cl2NO5
Molecular Weight638.63 g/mol
Exact Mass637.24
IUPAC Name(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1.C[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C)(C)C1
InChIInChI=1S/C21H20Cl2O3.C15H21NO2/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15;1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h3-12,17,19H,13H2,1-2H3;4-6,10-11,13H,7-9H2,1-3H3/t;11-,13-/m.1/s1
InChIKeyHBOCNJOVSIJEBI-YNOMLHRESA-N
XLogP9.57
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate (CID 87515648) is (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1.C[C@@H]1C[C@@H](OC(=O)c2cccnc2)CC(C)(C)C1.
What is the InChIKey of (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate?
The InChIKey is HBOCNJOVSIJEBI-YNOMLHRESA-N. The full InChI is InChI=1S/C21H20Cl2O3.C15H21NO2/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15;1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h3-12,17,19H,13H2,1-2H3;4-6,10-11,13H,7-9H2,1-3H3/t;11-,13-/m.1/s1.
What are the key properties of (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate?
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate has a molecular weight of 638.63 g/mol, XLogP of 9.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate is sourced from PubChem (CID 87515648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).