2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene

C28H32F2O — CID 19107964

IUPAC2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene
SMILESCCCCCOC(C)CCCc1ccc(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C28H32F2O/c1-3-4-8-20-31-21(2)10-9-13-25-18-19-26(28(30)27(25)29)24-16-14-23(15-17-24)22-11-6-5-7-12-22/h5-7,11-12,14-19,21H,3-4,8-10,13,20H2,1-2H3
InChIKeyRACIKYMJUHTJHN-UHFFFAOYSA-N
MW422.56 g/mol
LogP8.22
Rot. Bonds11

About 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene

2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene (PubChem CID 19107964) has the molecular formula C28H32F2O and a molecular weight of 422.56 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene
PubChem CID19107964
Molecular FormulaC28H32F2O
Molecular Weight422.56 g/mol
Exact Mass422.24
IUPAC Name2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene
SMILESCCCCCOC(C)CCCc1ccc(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C28H32F2O/c1-3-4-8-20-31-21(2)10-9-13-25-18-19-26(28(30)27(25)29)24-16-14-23(15-17-24)22-11-6-5-7-12-22/h5-7,11-12,14-19,21H,3-4,8-10,13,20H2,1-2H3
InChIKeyRACIKYMJUHTJHN-UHFFFAOYSA-N
XLogP8.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 58.22
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 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene (CID 19107964) is 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene is CCCCCOC(C)CCCc1ccc(-c2ccc(-c3ccccc3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene?
The InChIKey is RACIKYMJUHTJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2O/c1-3-4-8-20-31-21(2)10-9-13-25-18-19-26(28(30)27(25)29)24-16-14-23(15-17-24)22-11-6-5-7-12-22/h5-7,11-12,14-19,21H,3-4,8-10,13,20H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene?
2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene has a molecular weight of 422.56 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-pentoxypentyl)-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 19107964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).