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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentoxyphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentoxy-9H-fluorene;triethyl phosphite
CID 162260416
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
6-[2-[4-(2,6-difluoro-4-pentoxyphenyl)-2-fluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857935
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
4-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-2-nitro-1-(4-pentylphenyl)benzene;2-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-7-pentyl-9H-fluorene
CID 158213667
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentoxypyridine
CID 139856971
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
2-fluoro-1-(3-fluoro-4-methylphenyl)-4-[2-(2-methyl-4-pentylphenyl)ethynyl]benzene
CID 142320877
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213

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).