1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene

C27H26F2O — CID 134371154

IUPAC1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene
SMILESCCCc1cc(F)c(F)cc1C#Cc1ccc(-c2ccc(CCOCC)cc2)cc1
InChIInChI=1S/C27H26F2O/c1-3-5-24-18-26(28)27(29)19-25(24)15-10-20-6-11-22(12-7-20)23-13-8-21(9-14-23)16-17-30-4-2/h6-9,11-14,18-19H,3-5,16-17H2,1-2H3
InChIKeyLHYJPVQRZJJLTI-UHFFFAOYSA-N
MW404.50 g/mol
LogP6.56
Rot. Bonds7

About 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene

1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene (PubChem CID 134371154) has the molecular formula C27H26F2O and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene.

Molecular Properties

Compound Name1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene
PubChem CID134371154
Molecular FormulaC27H26F2O
Molecular Weight404.50 g/mol
Exact Mass404.20
IUPAC Name1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene
SMILESCCCc1cc(F)c(F)cc1C#Cc1ccc(-c2ccc(CCOCC)cc2)cc1
InChIInChI=1S/C27H26F2O/c1-3-5-24-18-26(28)27(29)19-25(24)15-10-20-6-11-22(12-7-20)23-13-8-21(9-14-23)16-17-30-4-2/h6-9,11-14,18-19H,3-5,16-17H2,1-2H3
InChIKeyLHYJPVQRZJJLTI-UHFFFAOYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 56.56
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 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene?
The IUPAC name of 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene (CID 134371154) is 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene.
What is the SMILES notation for 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene?
The canonical SMILES for 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene is CCCc1cc(F)c(F)cc1C#Cc1ccc(-c2ccc(CCOCC)cc2)cc1.
What is the InChIKey of 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene?
The InChIKey is LHYJPVQRZJJLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O/c1-3-5-24-18-26(28)27(29)19-25(24)15-10-20-6-11-22(12-7-20)23-13-8-21(9-14-23)16-17-30-4-2/h6-9,11-14,18-19H,3-5,16-17H2,1-2H3.
What are the key properties of 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene?
1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene has a molecular weight of 404.50 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene is sourced from PubChem (CID 134371154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).