4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine

C50H50ClNO5 — CID 67460223

IUPAC4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine
SMILESClC(c1ccc(C2CC2)cc1)c1ccncc1OC1CC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C50H50ClNO5/c51-47(42-25-23-41(24-26-42)40-21-22-40)44-27-28-52-30-46(44)57-45-29-43(35-53-31-36-13-5-1-6-14-36)48(54-32-37-15-7-2-8-16-37)50(56-34-39-19-11-4-12-20-39)49(45)55-33-38-17-9-3-10-18-38/h1-20,23-28,30,40,43,45,47-50H,21-22,29,31-35H2
InChIKeyAHQVRBOTNKEPJI-UHFFFAOYSA-N
MW780.41 g/mol
LogP11.03
Rot. Bonds18

About 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine

4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine (PubChem CID 67460223) has the molecular formula C50H50ClNO5 and a molecular weight of 780.41 g/mol. Its IUPAC name is 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine.

Molecular Properties

Compound Name4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine
PubChem CID67460223
Molecular FormulaC50H50ClNO5
Molecular Weight780.41 g/mol
Exact Mass779.34
IUPAC Name4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine
SMILESClC(c1ccc(C2CC2)cc1)c1ccncc1OC1CC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C50H50ClNO5/c51-47(42-25-23-41(24-26-42)40-21-22-40)44-27-28-52-30-46(44)57-45-29-43(35-53-31-36-13-5-1-6-14-36)48(54-32-37-15-7-2-8-16-37)50(56-34-39-19-11-4-12-20-39)49(45)55-33-38-17-9-3-10-18-38/h1-20,23-28,30,40,43,45,47-50H,21-22,29,31-35H2
InChIKeyAHQVRBOTNKEPJI-UHFFFAOYSA-N
XLogP11.03
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.41
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine with MolForge

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Related Compounds

(4-cyclopropylphenyl)-[3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxy-4-pyridinyl]methanol
CID 67468679
4-(4-cyclopropylphenyl)-3-[(1R,2S,3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine
CID 67459523
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,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
[(1R,2R,3S,5R)-3-(1-ethoxyethoxy)-5-(1-ethoxyethoxymethyl)-2-phenylmethoxycyclopentyl]oxymethylbenzene
CID 10254228
diphenyl [(1R,2R,3S,4S,5R)-2,3,4,5-tetrakis(phenylmethoxy)cyclohexyl]methyl phosphate
CID 11228060
2-[2-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[2-(2-phenylmethoxyethoxy)ethoxy]cyclohexyl]oxyethoxy]ethoxymethylbenzene
CID 10941970
[(1S,2S,3R,4S)-2,3,4-tris(phenylmethoxy)cyclopentyl]methanol
CID 23245876

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine?
The IUPAC name of 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine (CID 67460223) is 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine.
What is the SMILES notation for 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine?
The canonical SMILES for 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine is ClC(c1ccc(C2CC2)cc1)c1ccncc1OC1CC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine?
The InChIKey is AHQVRBOTNKEPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50ClNO5/c51-47(42-25-23-41(24-26-42)40-21-22-40)44-27-28-52-30-46(44)57-45-29-43(35-53-31-36-13-5-1-6-14-36)48(54-32-37-15-7-2-8-16-37)50(56-34-39-19-11-4-12-20-39)49(45)55-33-38-17-9-3-10-18-38/h1-20,23-28,30,40,43,45,47-50H,21-22,29,31-35H2.
What are the key properties of 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine?
4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine has a molecular weight of 780.41 g/mol, XLogP of 11.03, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(4-cyclopropylphenyl)methyl]-3-[2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxypyridine is sourced from PubChem (CID 67460223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).