2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene

C37H33FOS — CID 134376493

IUPAC2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene
SMILESCCCCSc1ccc(-c2ccc(-c3cc(C)c(C#Cc4ccc5cc(OCC)ccc5c4)cc3F)cc2)cc1
InChIInChI=1S/C37H33FOS/c1-4-6-21-40-35-19-16-29(17-20-35)28-11-13-30(14-12-28)36-22-26(3)31(25-37(36)38)9-7-27-8-10-33-24-34(39-5-2)18-15-32(33)23-27/h8,10-20,22-25H,4-6,21H2,1-3H3
InChIKeyCMPFXQMBUDSZGV-UHFFFAOYSA-N
MW544.74 g/mol
LogP10.31
Rot. Bonds8

About 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene

2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene (PubChem CID 134376493) has the molecular formula C37H33FOS and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene.

Molecular Properties

Compound Name2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene
PubChem CID134376493
Molecular FormulaC37H33FOS
Molecular Weight544.74 g/mol
Exact Mass544.22
IUPAC Name2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene
SMILESCCCCSc1ccc(-c2ccc(-c3cc(C)c(C#Cc4ccc5cc(OCC)ccc5c4)cc3F)cc2)cc1
InChIInChI=1S/C37H33FOS/c1-4-6-21-40-35-19-16-29(17-20-35)28-11-13-30(14-12-28)36-22-26(3)31(25-37(36)38)9-7-27-8-10-33-24-34(39-5-2)18-15-32(33)23-27/h8,10-20,22-25H,4-6,21H2,1-3H3
InChIKeyCMPFXQMBUDSZGV-UHFFFAOYSA-N
XLogP10.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 510.31
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene?
The IUPAC name of 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene (CID 134376493) is 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene.
What is the SMILES notation for 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene?
The canonical SMILES for 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene is CCCCSc1ccc(-c2ccc(-c3cc(C)c(C#Cc4ccc5cc(OCC)ccc5c4)cc3F)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene?
The InChIKey is CMPFXQMBUDSZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FOS/c1-4-6-21-40-35-19-16-29(17-20-35)28-11-13-30(14-12-28)36-22-26(3)31(25-37(36)38)9-7-27-8-10-33-24-34(39-5-2)18-15-32(33)23-27/h8,10-20,22-25H,4-6,21H2,1-3H3.
What are the key properties of 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene?
2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene has a molecular weight of 544.74 g/mol, XLogP of 10.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(4-butylsulfanylphenyl)phenyl]-5-fluoro-2-methylphenyl]ethynyl]-6-ethoxynaphthalene is sourced from PubChem (CID 134376493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).