2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene

C27H24F2O — CID 139883963

IUPAC2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene
SMILESCCCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(OC(F)F)cc3)ccc1-2
InChIInChI=1S/C27H24F2O/c1-2-3-4-5-20-10-14-25-22(16-20)18-23-17-21(11-15-26(23)25)7-6-19-8-12-24(13-9-19)30-27(28)29/h8-17,27H,2-5,18H2,1H3
InChIKeyBRWBFGHQZFEFBK-UHFFFAOYSA-N
MW402.48 g/mol
LogP6.99
Rot. Bonds6

About 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene

2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene (PubChem CID 139883963) has the molecular formula C27H24F2O and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene
PubChem CID139883963
Molecular FormulaC27H24F2O
Molecular Weight402.48 g/mol
Exact Mass402.18
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene
SMILESCCCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(OC(F)F)cc3)ccc1-2
InChIInChI=1S/C27H24F2O/c1-2-3-4-5-20-10-14-25-22(16-20)18-23-17-21(11-15-26(23)25)7-6-19-8-12-24(13-9-19)30-27(28)29/h8-17,27H,2-5,18H2,1H3
InChIKeyBRWBFGHQZFEFBK-UHFFFAOYSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 56.99
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-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-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

2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139884200
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139883406
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
2-[2-(4-fluorophenyl)ethynyl]-7-propyl-9H-fluorene
CID 22045484
2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9,10-dihydrophenanthrene
CID 139884041
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850509
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
CID 143431890
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850539
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883969
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
2-ethyl-7-[2-(4-fluorophenyl)ethynyl]-9H-fluorene
CID 139883583

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene (CID 139883963) is 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene is CCCCCc1ccc2c(c1)Cc1cc(C#Cc3ccc(OC(F)F)cc3)ccc1-2.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene?
The InChIKey is BRWBFGHQZFEFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2O/c1-2-3-4-5-20-10-14-25-22(16-20)18-23-17-21(11-15-26(23)25)7-6-19-8-12-24(13-9-19)30-27(28)29/h8-17,27H,2-5,18H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene?
2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene has a molecular weight of 402.48 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene is sourced from PubChem (CID 139883963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).