2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine

C54H63F6N3O6 — CID 159663340

IUPAC2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine
SMILESCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.CCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.CCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1
InChIInChI=1S/C19H23F2NO2.C18H21F2NO2.C17H19F2NO2/c1-2-3-4-5-6-13-23-17-11-12-18(22-14-17)15-7-9-16(10-8-15)24-19(20)21;1-2-3-4-5-12-22-16-10-11-17(21-13-16)14-6-8-15(9-7-14)23-18(19)20;1-2-3-4-11-21-15-9-10-16(20-12-15)13-5-7-14(8-6-13)22-17(18)19/h7-12,14,19H,2-6,13H2,1H3;6-11,13,18H,2-5,12H2,1H3;5-10,12,17H,2-4,11H2,1H3
InChIKeyMTCABSDWHMOZHO-UHFFFAOYSA-N
MW964.10 g/mol
LogP15.93
Rot. Bonds27

About 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine

2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine (PubChem CID 159663340) has the molecular formula C54H63F6N3O6 and a molecular weight of 964.10 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine
PubChem CID159663340
Molecular FormulaC54H63F6N3O6
Molecular Weight964.10 g/mol
Exact Mass963.46
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine
SMILESCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.CCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.CCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1
InChIInChI=1S/C19H23F2NO2.C18H21F2NO2.C17H19F2NO2/c1-2-3-4-5-6-13-23-17-11-12-18(22-14-17)15-7-9-16(10-8-15)24-19(20)21;1-2-3-4-5-12-22-16-10-11-17(21-13-16)14-6-8-15(9-7-14)23-18(19)20;1-2-3-4-11-21-15-9-10-16(20-12-15)13-5-7-14(8-6-13)22-17(18)19/h7-12,14,19H,2-6,13H2,1H3;6-11,13,18H,2-5,12H2,1H3;5-10,12,17H,2-4,11H2,1H3
InChIKeyMTCABSDWHMOZHO-UHFFFAOYSA-N
XLogP15.93
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.10
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Pilavapadin
CID 118419773
Aqw-051
CID 50914822
(5s)-7-(2-Fluoropyridin-3-Yl)-3-(2-Fluoropyridin-4-Yl)spiro[chromeno[2,3-C]pyridine-5,4'-[1,3]oxazol]-2'-Amine
CID 58466119
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(6-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 53465142
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-phenylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466122
Spiro[5H-[1]benzopyrano[2,3-c]pyridine-5,3'(2'H)-[1,4]oxazepin]-5'-amine, 7-(2-fluoro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-6',7'-dihydro-, (3'S)-
CID 60144368
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67387844
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-pyridin-4-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 118725970
(4S)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-methyl-4-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 118725971

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine (CID 159663340) is 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine is CCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.CCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.CCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine?
The InChIKey is MTCABSDWHMOZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO2.C18H21F2NO2.C17H19F2NO2/c1-2-3-4-5-6-13-23-17-11-12-18(22-14-17)15-7-9-16(10-8-15)24-19(20)21;1-2-3-4-5-12-22-16-10-11-17(21-13-16)14-6-8-15(9-7-14)23-18(19)20;1-2-3-4-11-21-15-9-10-16(20-12-15)13-5-7-14(8-6-13)22-17(18)19/h7-12,14,19H,2-6,13H2,1H3;6-11,13,18H,2-5,12H2,1H3;5-10,12,17H,2-4,11H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine?
2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine has a molecular weight of 964.10 g/mol, XLogP of 15.93, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-5-heptoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-hexoxypyridine;2-[4-(difluoromethoxy)phenyl]-5-pentoxypyridine is sourced from PubChem (CID 159663340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).