2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene

C28H22F2O — CID 139858176

IUPAC2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
SMILESCOCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C28H22F2O/c1-31-16-2-3-20-4-8-22(9-5-20)26-13-12-23(28(30)19-26)10-6-21-7-11-25-18-27(29)15-14-24(25)17-21/h4-5,7-9,11-15,17-19H,2-3,16H2,1H3
InChIKeyPVVNRFDGDFSMDK-UHFFFAOYSA-N
MW412.48 g/mol
LogP6.76
Rot. Bonds5

About 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene

2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene (PubChem CID 139858176) has the molecular formula C28H22F2O and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
PubChem CID139858176
Molecular FormulaC28H22F2O
Molecular Weight412.48 g/mol
Exact Mass412.16
IUPAC Name2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
SMILESCOCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1
InChIInChI=1S/C28H22F2O/c1-31-16-2-3-20-4-8-22(9-5-20)26-13-12-23(28(30)19-26)10-6-21-7-11-25-18-27(29)15-14-24(25)17-21/h4-5,7-9,11-15,17-19H,2-3,16H2,1H3
InChIKeyPVVNRFDGDFSMDK-UHFFFAOYSA-N
XLogP6.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-butylphenyl)-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858681
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine
CID 139859578
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139859576
2,3-difluoro-6-[2-[2-fluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858699
2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857042
2-[2-[2,6-difluoro-4-[2-fluoro-4-(3-methoxypropyl)phenyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857355
2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858391
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858832
2-[2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859178
5-butyl-2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyrimidine
CID 139858362
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene (CID 139858176) is 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene is COCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene?
The InChIKey is PVVNRFDGDFSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2O/c1-31-16-2-3-20-4-8-22(9-5-20)26-13-12-23(28(30)19-26)10-6-21-7-11-25-18-27(29)15-14-24(25)17-21/h4-5,7-9,11-15,17-19H,2-3,16H2,1H3.
What are the key properties of 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene?
2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene has a molecular weight of 412.48 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).