2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene

C33H28F2O — CID 162234493

IUPAC2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene
SMILESCCCCCOc1ccc2c(c1)Cc1cc(C#Cc3ccc(-c4ccc(C)c(F)c4)cc3F)ccc1-2
InChIInChI=1S/C33H28F2O/c1-3-4-5-16-36-29-13-15-31-28(19-29)18-27-17-23(8-14-30(27)31)7-10-24-11-12-26(21-33(24)35)25-9-6-22(2)32(34)20-25/h6,8-9,11-15,17,19-21H,3-5,16,18H2,1-2H3
InChIKeyQEPPXSUYHJPONN-UHFFFAOYSA-N
MW478.58 g/mol
LogP8.48
Rot. Bonds6

About 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene

2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene (PubChem CID 162234493) has the molecular formula C33H28F2O and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene.

Molecular Properties

Compound Name2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene
PubChem CID162234493
Molecular FormulaC33H28F2O
Molecular Weight478.58 g/mol
Exact Mass478.21
IUPAC Name2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene
SMILESCCCCCOc1ccc2c(c1)Cc1cc(C#Cc3ccc(-c4ccc(C)c(F)c4)cc3F)ccc1-2
InChIInChI=1S/C33H28F2O/c1-3-4-5-16-36-29-13-15-31-28(19-29)18-27-17-23(8-14-30(27)31)7-10-24-11-12-26(21-33(24)35)25-9-6-22(2)32(34)20-25/h6,8-9,11-15,17,19-21H,3-5,16,18H2,1-2H3
InChIKeyQEPPXSUYHJPONN-UHFFFAOYSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 58.48
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene?
The IUPAC name of 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene (CID 162234493) is 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene.
What is the SMILES notation for 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene?
The canonical SMILES for 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene is CCCCCOc1ccc2c(c1)Cc1cc(C#Cc3ccc(-c4ccc(C)c(F)c4)cc3F)ccc1-2.
What is the InChIKey of 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene?
The InChIKey is QEPPXSUYHJPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2O/c1-3-4-5-16-36-29-13-15-31-28(19-29)18-27-17-23(8-14-30(27)31)7-10-24-11-12-26(21-33(24)35)25-9-6-22(2)32(34)20-25/h6,8-9,11-15,17,19-21H,3-5,16,18H2,1-2H3.
What are the key properties of 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene?
2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene has a molecular weight of 478.58 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]ethynyl]-7-pentoxy-9H-fluorene is sourced from PubChem (CID 162234493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).