2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene

C35H28F2O — CID 134376480

IUPAC2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
SMILESCCCOc1ccc(-c2ccc3cc(-c4cc(C)c(C#Cc5ccc(C)cc5)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C35H28F2O/c1-4-17-38-31-14-16-33(35(37)22-31)29-13-12-26-19-28(11-10-27(26)20-29)30-18-24(3)32(34(36)21-30)15-9-25-7-5-23(2)6-8-25/h5-8,10-14,16,18-22H,4,17H2,1-3H3
InChIKeyQEAMKHHVMJJNKO-UHFFFAOYSA-N
MW502.60 g/mol
LogP9.26
Rot. Bonds5

About 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene

2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene (PubChem CID 134376480) has the molecular formula C35H28F2O and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene.

Molecular Properties

Compound Name2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
PubChem CID134376480
Molecular FormulaC35H28F2O
Molecular Weight502.60 g/mol
Exact Mass502.21
IUPAC Name2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
SMILESCCCOc1ccc(-c2ccc3cc(-c4cc(C)c(C#Cc5ccc(C)cc5)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C35H28F2O/c1-4-17-38-31-14-16-33(35(37)22-31)29-13-12-26-19-28(11-10-27(26)20-29)30-18-24(3)32(34(36)21-30)15-9-25-7-5-23(2)6-8-25/h5-8,10-14,16,18-22H,4,17H2,1-3H3
InChIKeyQEAMKHHVMJJNKO-UHFFFAOYSA-N
XLogP9.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
CID 134371381
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene
CID 134375901
2-[4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-5-methylphenyl]-6-(4-methylphenyl)naphthalene
CID 134376169
2-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-6-propoxynaphthalene
CID 129226020
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
CID 134377861
1,2-difluoro-6-[2-[4-(2-fluoro-4-propoxyphenyl)phenyl]ethynyl]naphthalene
CID 139857356
1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-[2-[2-fluoro-6-methyl-4-(4-methylphenyl)phenyl]ethynyl]phenyl]phenyl]benzene
CID 134376185
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
CID 67685723

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene?
The IUPAC name of 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene (CID 134376480) is 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene.
What is the SMILES notation for 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene?
The canonical SMILES for 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene is CCCOc1ccc(-c2ccc3cc(-c4cc(C)c(C#Cc5ccc(C)cc5)c(F)c4)ccc3c2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene?
The InChIKey is QEAMKHHVMJJNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2O/c1-4-17-38-31-14-16-33(35(37)22-31)29-13-12-26-19-28(11-10-27(26)20-29)30-18-24(3)32(34(36)21-30)15-9-25-7-5-23(2)6-8-25/h5-8,10-14,16,18-22H,4,17H2,1-3H3.
What are the key properties of 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene?
2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene has a molecular weight of 502.60 g/mol, XLogP of 9.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene is sourced from PubChem (CID 134376480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).