2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine

C29H25F2NO — CID 139858515

IUPAC2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine
SMILESCOCCCc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C29H25F2NO/c1-33-16-2-3-24-12-15-27(32-20-24)14-11-22-6-4-21(5-7-22)8-9-23-10-13-25-18-28(30)29(31)19-26(25)17-23/h4-7,10,12-13,15,17-20H,2-3,11,14,16H2,1H3
InChIKeyMQNSPQZKFUEQNU-UHFFFAOYSA-N
MW441.52 g/mol
LogP6.28
Rot. Bonds7

About 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine (PubChem CID 139858515) has the molecular formula C29H25F2NO and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine.

Molecular Properties

Compound Name2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine
PubChem CID139858515
Molecular FormulaC29H25F2NO
Molecular Weight441.52 g/mol
Exact Mass441.19
IUPAC Name2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine
SMILESCOCCCc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)nc1
InChIInChI=1S/C29H25F2NO/c1-33-16-2-3-24-12-15-27(32-20-24)14-11-22-6-4-21(5-7-22)8-9-23-10-13-25-18-28(30)29(31)19-26(25)17-23/h4-7,10,12-13,15,17-20H,2-3,11,14,16H2,1H3
InChIKeyMQNSPQZKFUEQNU-UHFFFAOYSA-N
XLogP6.28
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyrimidine
CID 139858546
5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858373
6-[2-[2,6-difluoro-4-[2-[4-(3-methoxypropyl)phenyl]ethyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857638
5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139857673
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propylpyridine
CID 139857102
6-[2-[4-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857924
5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858367
4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139870733
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
CID 139857560
2-[2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(2-methoxyethyl)pyrimidine
CID 139858889
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2,3-difluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139858376

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine?
The IUPAC name of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine (CID 139858515) is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine.
What is the SMILES notation for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine?
The canonical SMILES for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine is COCCCc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)cc2)nc1.
What is the InChIKey of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine?
The InChIKey is MQNSPQZKFUEQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2NO/c1-33-16-2-3-24-12-15-27(32-20-24)14-11-22-6-4-21(5-7-22)8-9-23-10-13-25-18-28(30)29(31)19-26(25)17-23/h4-7,10,12-13,15,17-20H,2-3,11,14,16H2,1H3.
What are the key properties of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine?
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine has a molecular weight of 441.52 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-(3-methoxypropyl)pyridine is sourced from PubChem (CID 139858515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).