2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene

C46H41F3O2 — CID 134371384

IUPAC2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C#Cc5ccc6cc(OCCCC)ccc6c5)c(OC)c4)cc3F)c(F)c2)cc1
InChIInChI=1S/C46H41F3O2/c1-4-6-8-9-31-10-14-33(15-11-31)36-18-22-40(43(47)27-36)41-23-19-37(28-44(41)48)38-29-45(49)42(46(30-38)50-3)21-13-32-12-16-35-26-39(51-24-7-5-2)20-17-34(35)25-32/h10-12,14-20,22-23,25-30H,4-9,24H2,1-3H3
InChIKeyXFGJGMHJGAWUBZ-UHFFFAOYSA-N
MW682.83 g/mol
LogP12.58
Rot. Bonds12

About 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene

2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene (PubChem CID 134371384) has the molecular formula C46H41F3O2 and a molecular weight of 682.83 g/mol. Its IUPAC name is 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene
PubChem CID134371384
Molecular FormulaC46H41F3O2
Molecular Weight682.83 g/mol
Exact Mass682.31
IUPAC Name2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C#Cc5ccc6cc(OCCCC)ccc6c5)c(OC)c4)cc3F)c(F)c2)cc1
InChIInChI=1S/C46H41F3O2/c1-4-6-8-9-31-10-14-33(15-11-31)36-18-22-40(43(47)27-36)41-23-19-37(28-44(41)48)38-29-45(49)42(46(30-38)50-3)21-13-32-12-16-35-26-39(51-24-7-5-2)20-17-34(35)25-32/h10-12,14-20,22-23,25-30H,4-9,24H2,1-3H3
InChIKeyXFGJGMHJGAWUBZ-UHFFFAOYSA-N
XLogP12.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 512.58
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-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]-2-fluorophenyl]-2,3-difluoronaphthalene
CID 139846574
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
CID 19912406
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene?
The IUPAC name of 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene (CID 134371384) is 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene?
The canonical SMILES for 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C#Cc5ccc6cc(OCCCC)ccc6c5)c(OC)c4)cc3F)c(F)c2)cc1.
What is the InChIKey of 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene?
The InChIKey is XFGJGMHJGAWUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41F3O2/c1-4-6-8-9-31-10-14-33(15-11-31)36-18-22-40(43(47)27-36)41-23-19-37(28-44(41)48)38-29-45(49)42(46(30-38)50-3)21-13-32-12-16-35-26-39(51-24-7-5-2)20-17-34(35)25-32/h10-12,14-20,22-23,25-30H,4-9,24H2,1-3H3.
What are the key properties of 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene?
2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene has a molecular weight of 682.83 g/mol, XLogP of 12.58, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene is sourced from PubChem (CID 134371384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).