bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate

C46H42Cl2N2O6 — CID 70240920

IUPACbis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate
SMILESC[C@H](Oc1ccc(-c2cccc(Cl)c2)cc1)[C@@H](CCc1cccnc1)OC(=O)C(=O)O[C@H](CCc1cccnc1)[C@H](C)Oc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C46H42Cl2N2O6/c1-31(53-41-19-15-35(16-20-41)37-9-3-11-39(47)27-37)43(23-13-33-7-5-25-49-29-33)55-45(51)46(52)56-44(24-14-34-8-6-26-50-30-34)32(2)54-42-21-17-36(18-22-42)38-10-4-12-40(48)28-38/h3-12,15-22,25-32,43-44H,13-14,23-24H2,1-2H3/t31-,32-,43+,44+/m0/s1
InChIKeyVBMVLSVBABDLAR-RMFUSXDHSA-N
MW789.76 g/mol
LogP10.44
Rot. Bonds16

About bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate

bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate (PubChem CID 70240920) has the molecular formula C46H42Cl2N2O6 and a molecular weight of 789.76 g/mol. Its IUPAC name is bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate.

Molecular Properties

Compound Namebis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate
PubChem CID70240920
Molecular FormulaC46H42Cl2N2O6
Molecular Weight789.76 g/mol
Exact Mass788.24
IUPAC Namebis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate
SMILESC[C@H](Oc1ccc(-c2cccc(Cl)c2)cc1)[C@@H](CCc1cccnc1)OC(=O)C(=O)O[C@H](CCc1cccnc1)[C@H](C)Oc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C46H42Cl2N2O6/c1-31(53-41-19-15-35(16-20-41)37-9-3-11-39(47)27-37)43(23-13-33-7-5-25-49-29-33)55-45(51)46(52)56-44(24-14-34-8-6-26-50-30-34)32(2)54-42-21-17-36(18-22-42)38-10-4-12-40(48)28-38/h3-12,15-22,25-32,43-44H,13-14,23-24H2,1-2H3/t31-,32-,43+,44+/m0/s1
InChIKeyVBMVLSVBABDLAR-RMFUSXDHSA-N
XLogP10.44
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.76
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(4-phenylphenoxy)-1-pyridin-3-ylpentan-3-ol
CID 59970467
(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 59970499
2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide
CID 59970472
5-methyl-4-(4-phenylphenoxy)-1-pyridin-3-ylhexan-3-ol
CID 18367564
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methylbenzoic acid
CID 18367521
2-(4-phenylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 4512766
(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
CID 20692756
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
(2S)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 800409
4-(6-bromonaphthalen-2-yl)oxy-1-pyridin-3-ylpentan-3-ol
CID 18367612
(3-hydroxy-5-pyridin-3-ylpentan-2-yl) carbamate
CID 174405332
4-chloro-2-(4-propan-2-yloxyphenyl)-6-pyridin-3-ylpyridine
CID 90118273

Frequently Asked Questions

What is the IUPAC name of bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate?
The IUPAC name of bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate (CID 70240920) is bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate.
What is the SMILES notation for bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate?
The canonical SMILES for bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate is C[C@H](Oc1ccc(-c2cccc(Cl)c2)cc1)[C@@H](CCc1cccnc1)OC(=O)C(=O)O[C@H](CCc1cccnc1)[C@H](C)Oc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate?
The InChIKey is VBMVLSVBABDLAR-RMFUSXDHSA-N. The full InChI is InChI=1S/C46H42Cl2N2O6/c1-31(53-41-19-15-35(16-20-41)37-9-3-11-39(47)27-37)43(23-13-33-7-5-25-49-29-33)55-45(51)46(52)56-44(24-14-34-8-6-26-50-30-34)32(2)54-42-21-17-36(18-22-42)38-10-4-12-40(48)28-38/h3-12,15-22,25-32,43-44H,13-14,23-24H2,1-2H3/t31-,32-,43+,44+/m0/s1.
What are the key properties of bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate?
bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate has a molecular weight of 789.76 g/mol, XLogP of 10.44, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate is sourced from PubChem (CID 70240920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).