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

C35H46F2O — CID 19107915

IUPAC2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene
SMILESCCCCCCCCC(CCCc1ccc(-c2ccc(-c3ccccc3)cc2)c(F)c1F)OCCCCC
InChIInChI=1S/C35H46F2O/c1-3-5-7-8-9-13-19-32(38-27-14-6-4-2)20-15-18-31-25-26-33(35(37)34(31)36)30-23-21-29(22-24-30)28-16-11-10-12-17-28/h10-12,16-17,21-26,32H,3-9,13-15,18-20,27H2,1-2H3
InChIKeyKMENMSQFJRAQNT-UHFFFAOYSA-N
MW520.75 g/mol
LogP10.95
Rot. Bonds18

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

2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene (PubChem CID 19107915) has the molecular formula C35H46F2O and a molecular weight of 520.75 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene
PubChem CID19107915
Molecular FormulaC35H46F2O
Molecular Weight520.75 g/mol
Exact Mass520.35
IUPAC Name2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene
SMILESCCCCCCCCC(CCCc1ccc(-c2ccc(-c3ccccc3)cc2)c(F)c1F)OCCCCC
InChIInChI=1S/C35H46F2O/c1-3-5-7-8-9-13-19-32(38-27-14-6-4-2)20-15-18-31-25-26-33(35(37)34(31)36)30-23-21-29(22-24-30)28-16-11-10-12-17-28/h10-12,16-17,21-26,32H,3-9,13-15,18-20,27H2,1-2H3
InChIKeyKMENMSQFJRAQNT-UHFFFAOYSA-N
XLogP10.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 510.95
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-pentoxydodecyl)-4-(4-phenylphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene (CID 19107915) is 2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene is CCCCCCCCC(CCCc1ccc(-c2ccc(-c3ccccc3)cc2)c(F)c1F)OCCCCC.
What is the InChIKey of 2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene?
The InChIKey is KMENMSQFJRAQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2O/c1-3-5-7-8-9-13-19-32(38-27-14-6-4-2)20-15-18-31-25-26-33(35(37)34(31)36)30-23-21-29(22-24-30)28-16-11-10-12-17-28/h10-12,16-17,21-26,32H,3-9,13-15,18-20,27H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene?
2,3-difluoro-1-(4-pentoxydodecyl)-4-(4-phenylphenyl)benzene has a molecular weight of 520.75 g/mol, XLogP of 10.95, 18 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-pentoxydodecyl)-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 19107915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).