tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate

C44H48Cl4N2O6 — CID 167646377

IUPACtert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(COc3ccc(Cl)cc3Cl)c2)C1.CC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C22H25Cl2NO3.C22H23Cl2NO3/c2*1-22(2,3)28-21(26)25-10-9-17(13-25)16-6-4-5-15(11-16)14-27-20-8-7-18(23)12-19(20)24/h4-8,11-12,17H,9-10,13-14H2,1-3H3;4-9,11-12H,10,13-14H2,1-3H3
InChIKeyPXTDCYGXEPDMFK-UHFFFAOYSA-N
MW842.69 g/mol
LogP12.50
Rot. Bonds8

About tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 167646377) has the molecular formula C44H48Cl4N2O6 and a molecular weight of 842.69 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
PubChem CID167646377
Molecular FormulaC44H48Cl4N2O6
Molecular Weight842.69 g/mol
Exact Mass840.23
IUPAC Nametert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(COc3ccc(Cl)cc3Cl)c2)C1.CC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C22H25Cl2NO3.C22H23Cl2NO3/c2*1-22(2,3)28-21(26)25-10-9-17(13-25)16-6-4-5-15(11-16)14-27-20-8-7-18(23)12-19(20)24/h4-8,11-12,17H,9-10,13-14H2,1-3H3;4-9,11-12H,10,13-14H2,1-3H3
InChIKeyPXTDCYGXEPDMFK-UHFFFAOYSA-N
XLogP12.50
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.69
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate;3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine
CID 167595754
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
tert-butyl 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate
CID 175987701
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate
CID 175522499
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl (3S)-3-[4-fluoro-3-[(2-fluoro-4-isocyanophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496970
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate (CID 167646377) is tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc(COc3ccc(Cl)cc3Cl)c2)C1.CC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(Cl)cc3Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is PXTDCYGXEPDMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3.C22H23Cl2NO3/c2*1-22(2,3)28-21(26)25-10-9-17(13-25)16-6-4-5-15(11-16)14-27-20-8-7-18(23)12-19(20)24/h4-8,11-12,17H,9-10,13-14H2,1-3H3;4-9,11-12H,10,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 842.69 g/mol, XLogP of 12.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167646377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).