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

C43H36F2O — CID 134371381

IUPAC2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
SMILESCCCOc1ccc(C#Cc2c(C)cc(-c3ccc(-c4ccc(-c5ccc6cc(CCC)ccc6c5)cc4F)cc3)cc2F)cc1
InChIInChI=1S/C43H36F2O/c1-4-6-31-7-11-35-26-36(17-16-34(35)25-31)37-18-22-41(43(45)27-37)33-14-12-32(13-15-33)38-24-29(3)40(42(44)28-38)21-10-30-8-19-39(20-9-30)46-23-5-2/h7-9,11-20,22,24-28H,4-6,23H2,1-3H3
InChIKeyIWOMMLPHXWIFOD-UHFFFAOYSA-N
MW606.76 g/mol
LogP11.57
Rot. Bonds8

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

2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene (PubChem CID 134371381) has the molecular formula C43H36F2O and a molecular weight of 606.76 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
PubChem CID134371381
Molecular FormulaC43H36F2O
Molecular Weight606.76 g/mol
Exact Mass606.27
IUPAC Name2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene
SMILESCCCOc1ccc(C#Cc2c(C)cc(-c3ccc(-c4ccc(-c5ccc6cc(CCC)ccc6c5)cc4F)cc3)cc2F)cc1
InChIInChI=1S/C43H36F2O/c1-4-6-31-7-11-35-26-36(17-16-34(35)25-31)37-18-22-41(43(45)27-37)33-14-12-32(13-15-33)38-24-29(3)40(42(44)28-38)21-10-30-8-19-39(20-9-30)46-23-5-2/h7-9,11-20,22,24-28H,4-6,23H2,1-3H3
InChIKeyIWOMMLPHXWIFOD-UHFFFAOYSA-N
XLogP11.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 511.57
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

5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249
2-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(2-fluoro-4-propoxyphenyl)naphthalene
CID 134376480
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]naphthalene
CID 134377861
2-[4-[4-[2-[4-(4-butyl-2-fluorophenyl)phenyl]ethynyl]-3-fluoro-5-methylphenyl]phenyl]-6-methylnaphthalene
CID 134376175
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
2-(4-butylphenyl)-6-[2-(2-fluoro-6-methyl-4-naphthalen-2-ylphenyl)ethynyl]naphthalene
CID 134377988
2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
5-butoxy-1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]ethynyl]benzene
CID 134375901
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
2-butoxy-6-[2-[2-fluoro-4-[3-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-6-methoxyphenyl]ethynyl]naphthalene
CID 134371384

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene?
The IUPAC name of 2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene (CID 134371381) is 2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene.
What is the SMILES notation for 2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene?
The canonical SMILES for 2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene is CCCOc1ccc(C#Cc2c(C)cc(-c3ccc(-c4ccc(-c5ccc6cc(CCC)ccc6c5)cc4F)cc3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene?
The InChIKey is IWOMMLPHXWIFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F2O/c1-4-6-31-7-11-35-26-36(17-16-34(35)25-31)37-18-22-41(43(45)27-37)33-14-12-32(13-15-33)38-24-29(3)40(42(44)28-38)21-10-30-8-19-39(20-9-30)46-23-5-2/h7-9,11-20,22,24-28H,4-6,23H2,1-3H3.
What are the key properties of 2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene?
2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene has a molecular weight of 606.76 g/mol, XLogP of 11.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-[3-fluoro-5-methyl-4-[2-(4-propoxyphenyl)ethynyl]phenyl]phenyl]phenyl]-6-propylnaphthalene is sourced from PubChem (CID 134371381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).