2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene

C36H31FO — CID 134376169

IUPAC2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene
SMILESCCCCOc1ccc(C#Cc2cc(F)c(-c3ccc4cc(-c5ccc(C)cc5)ccc4c3)cc2C)cc1
InChIInChI=1S/C36H31FO/c1-4-5-20-38-34-18-9-27(10-19-34)8-13-29-24-36(37)35(21-26(29)3)33-17-16-31-22-30(14-15-32(31)23-33)28-11-6-25(2)7-12-28/h6-7,9-12,14-19,21-24H,4-5,20H2,1-3H3
InChIKeyGAACJDAWMYEWSD-UHFFFAOYSA-N
MW498.64 g/mol
LogP9.51
Rot. Bonds6

About 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene

2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene (PubChem CID 134376169) has the molecular formula C36H31FO and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene.

Molecular Properties

Compound Name2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene
PubChem CID134376169
Molecular FormulaC36H31FO
Molecular Weight498.64 g/mol
Exact Mass498.24
IUPAC Name2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene
SMILESCCCCOc1ccc(C#Cc2cc(F)c(-c3ccc4cc(-c5ccc(C)cc5)ccc4c3)cc2C)cc1
InChIInChI=1S/C36H31FO/c1-4-5-20-38-34-18-9-27(10-19-34)8-13-29-24-36(37)35(21-26(29)3)33-17-16-31-22-30(14-15-32(31)23-33)28-11-6-25(2)7-12-28/h6-7,9-12,14-19,21-24H,4-5,20H2,1-3H3
InChIKeyGAACJDAWMYEWSD-UHFFFAOYSA-N
XLogP9.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 59.51
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-[4-[2-[5-fluoro-2-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]-6-methylnaphthalene
CID 134376154
2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
CID 134376480
5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene
CID 134375901
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]-5-methylphenyl]phenyl]benzene
CID 134371370
6-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-propylphenyl]-2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-1,3,8-trifluoronaphthalene
CID 134371409
2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
1-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-2-fluoro-4-[2-(4-propoxyphenyl)ethynyl]-5-propylbenzene
CID 134371276
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene?
The IUPAC name of 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene (CID 134376169) is 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene.
What is the SMILES notation for 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene?
The canonical SMILES for 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene is CCCCOc1ccc(C#Cc2cc(F)c(-c3ccc4cc(-c5ccc(C)cc5)ccc4c3)cc2C)cc1.
What is the InChIKey of 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene?
The InChIKey is GAACJDAWMYEWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FO/c1-4-5-20-38-34-18-9-27(10-19-34)8-13-29-24-36(37)35(21-26(29)3)33-17-16-31-22-30(14-15-32(31)23-33)28-11-6-25(2)7-12-28/h6-7,9-12,14-19,21-24H,4-5,20H2,1-3H3.
What are the key properties of 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene?
2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene has a molecular weight of 498.64 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene is sourced from PubChem (CID 134376169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).