4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine

C49H49NO5 — CID 67459523

IUPAC4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine
SMILESc1ccc(COC[C@H]2CC(Oc3cnccc3-c3ccc(C4CC4)cc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C49H49NO5/c1-5-13-36(14-6-1)31-51-35-43-29-45(55-46-30-50-28-27-44(46)42-25-23-41(24-26-42)40-21-22-40)48(53-33-38-17-9-3-10-18-38)49(54-34-39-19-11-4-12-20-39)47(43)52-32-37-15-7-2-8-16-37/h1-20,23-28,30,40,43,45,47-49H,21-22,29,31-35H2/t43-,45?,47-,48+,49-/m1/s1
InChIKeySQSGFMSSBJKGOY-FPFIWGFRSA-N
MW731.93 g/mol
LogP10.37
Rot. Bonds17

About 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine

4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine (PubChem CID 67459523) has the molecular formula C49H49NO5 and a molecular weight of 731.93 g/mol. Its IUPAC name is 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine.

Molecular Properties

Compound Name4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine
PubChem CID67459523
Molecular FormulaC49H49NO5
Molecular Weight731.93 g/mol
Exact Mass731.36
IUPAC Name4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine
SMILESc1ccc(COC[C@H]2CC(Oc3cnccc3-c3ccc(C4CC4)cc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C49H49NO5/c1-5-13-36(14-6-1)31-51-35-43-29-45(55-46-30-50-28-27-44(46)42-25-23-41(24-26-42)40-21-22-40)48(53-33-38-17-9-3-10-18-38)49(54-34-39-19-11-4-12-20-39)47(43)52-32-37-15-7-2-8-16-37/h1-20,23-28,30,40,43,45,47-49H,21-22,29,31-35H2/t43-,45?,47-,48+,49-/m1/s1
InChIKeySQSGFMSSBJKGOY-FPFIWGFRSA-N
XLogP10.37
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.93
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cyclopropylphenyl)-[3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxy-4-pyridinyl]methanol
CID 67468679
4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine
CID 67460223
CID 148610359
CID 148610359
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134930284
[(1S,2S,3R,4S)-2,3,4-tris(phenylmethoxy)cyclopentyl]methanol
CID 23245876
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
CID 10507155
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
diphenyl [(1R,2R,3S,4S,5R)-2,3,4,5-tetrakis(phenylmethoxy)cyclohexyl]methyl phosphate
CID 11228060
[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene
CID 138969880
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine?
The IUPAC name of 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine (CID 67459523) is 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine.
What is the SMILES notation for 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine?
The canonical SMILES for 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine is c1ccc(COC[C@H]2CC(Oc3cnccc3-c3ccc(C4CC4)cc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine?
The InChIKey is SQSGFMSSBJKGOY-FPFIWGFRSA-N. The full InChI is InChI=1S/C49H49NO5/c1-5-13-36(14-6-1)31-51-35-43-29-45(55-46-30-50-28-27-44(46)42-25-23-41(24-26-42)40-21-22-40)48(53-33-38-17-9-3-10-18-38)49(54-34-39-19-11-4-12-20-39)47(43)52-32-37-15-7-2-8-16-37/h1-20,23-28,30,40,43,45,47-49H,21-22,29,31-35H2/t43-,45?,47-,48+,49-/m1/s1.
What are the key properties of 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine?
4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine has a molecular weight of 731.93 g/mol, XLogP of 10.37, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine is sourced from PubChem (CID 67459523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).