1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene

C36H39F3 — CID 58807412

IUPAC1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene
SMILESCCCc1c(C)cc(-c2ccc(-c3ccc(-c4cc(C)c(CCC)c(C)c4C)c(F)c3F)cc2F)c(C)c1C
InChIInChI=1S/C36H39F3/c1-9-11-27-20(3)17-32(24(7)22(27)5)30-14-13-26(19-34(30)37)29-15-16-31(36(39)35(29)38)33-18-21(4)28(12-10-2)23(6)25(33)8/h13-19H,9-12H2,1-8H3
InChIKeyALJNDZJBLAVPTP-UHFFFAOYSA-N
MW528.70 g/mol
LogP10.86
Rot. Bonds7

About 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene

1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene (PubChem CID 58807412) has the molecular formula C36H39F3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene.

Molecular Properties

Compound Name1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene
PubChem CID58807412
Molecular FormulaC36H39F3
Molecular Weight528.70 g/mol
Exact Mass528.30
IUPAC Name1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene
SMILESCCCc1c(C)cc(-c2ccc(-c3ccc(-c4cc(C)c(CCC)c(C)c4C)c(F)c3F)cc2F)c(C)c1C
InChIInChI=1S/C36H39F3/c1-9-11-27-20(3)17-32(24(7)22(27)5)30-14-13-26(19-34(30)37)29-15-16-31(36(39)35(29)38)33-18-21(4)28(12-10-2)23(6)25(33)8/h13-19H,9-12H2,1-8H3
InChIKeyALJNDZJBLAVPTP-UHFFFAOYSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-methylbenzene
CID 141308047
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858881
2,3-difluoro-1-[2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]-4-methylbenzene
CID 58756075
1-[4-(4-butylphenyl)-3-fluorophenyl]-2,4-difluoro-3-methylbenzene
CID 169027142
2,3-difluoro-1-[3-fluoro-4-(4-propylphenyl)phenyl]-4-methoxybenzene
CID 121369846
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
1-[4-(4-tert-butylphenyl)-2-fluorophenyl]-4-(4-decylphenyl)-2,3-difluorobenzene
CID 101217410
1-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593552
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
1,3,4-trifluoro-2-methyl-5-(4-propylphenyl)benzene
CID 54541075
1,3-difluoro-5-[3-fluoro-4-(4-iodophenyl)phenyl]-2-propylbenzene
CID 10994061

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene?
The IUPAC name of 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene (CID 58807412) is 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene.
What is the SMILES notation for 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene?
The canonical SMILES for 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene is CCCc1c(C)cc(-c2ccc(-c3ccc(-c4cc(C)c(CCC)c(C)c4C)c(F)c3F)cc2F)c(C)c1C.
What is the InChIKey of 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene?
The InChIKey is ALJNDZJBLAVPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3/c1-9-11-27-20(3)17-32(24(7)22(27)5)30-14-13-26(19-34(30)37)29-15-16-31(36(39)35(29)38)33-18-21(4)28(12-10-2)23(6)25(33)8/h13-19H,9-12H2,1-8H3.
What are the key properties of 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene?
1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene has a molecular weight of 528.70 g/mol, XLogP of 10.86, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-[3-fluoro-4-(2,3,5-trimethyl-4-propylphenyl)phenyl]phenyl]-2,3,5-trimethyl-4-propylbenzene is sourced from PubChem (CID 58807412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).