3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene

C24H24F2O — CID 56629526

IUPAC3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene
SMILESCCCCOCCc1ccc(-c2c(-c3ccccc3)ccc(F)c2F)cc1
InChIInChI=1S/C24H24F2O/c1-2-3-16-27-17-15-18-9-11-20(12-10-18)23-21(13-14-22(25)24(23)26)19-7-5-4-6-8-19/h4-14H,2-3,15-17H2,1H3
InChIKeyXXGILHKFACNMQX-UHFFFAOYSA-N
MW366.45 g/mol
LogP6.66
Rot. Bonds8

About 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene

3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene (PubChem CID 56629526) has the molecular formula C24H24F2O and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene.

Molecular Properties

Compound Name3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene
PubChem CID56629526
Molecular FormulaC24H24F2O
Molecular Weight366.45 g/mol
Exact Mass366.18
IUPAC Name3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene
SMILESCCCCOCCc1ccc(-c2c(-c3ccccc3)ccc(F)c2F)cc1
InChIInChI=1S/C24H24F2O/c1-2-3-16-27-17-15-18-9-11-20(12-10-18)23-21(13-14-22(25)24(23)26)19-7-5-4-6-8-19/h4-14H,2-3,15-17H2,1H3
InChIKeyXXGILHKFACNMQX-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene?
The IUPAC name of 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene (CID 56629526) is 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene.
What is the SMILES notation for 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene?
The canonical SMILES for 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene is CCCCOCCc1ccc(-c2c(-c3ccccc3)ccc(F)c2F)cc1.
What is the InChIKey of 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene?
The InChIKey is XXGILHKFACNMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2O/c1-2-3-16-27-17-15-18-9-11-20(12-10-18)23-21(13-14-22(25)24(23)26)19-7-5-4-6-8-19/h4-14H,2-3,15-17H2,1H3.
What are the key properties of 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene?
3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene has a molecular weight of 366.45 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-butoxyethyl)phenyl]-1,2-difluoro-4-phenylbenzene is sourced from PubChem (CID 56629526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).