1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene

C31H31F — CID 146641114

IUPAC1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene
SMILESCCC(c1ccccc1)c1cccc(-c2cccc(C(c3ccccc3F)C(C)C)c2)c1
InChIInChI=1S/C31H31F/c1-4-28(23-12-6-5-7-13-23)26-16-10-14-24(20-26)25-15-11-17-27(21-25)31(22(2)3)29-18-8-9-19-30(29)32/h5-22,28,31H,4H2,1-3H3
InChIKeyINNVYUDWCULSGU-UHFFFAOYSA-N
MW422.59 g/mol
LogP8.82
Rot. Bonds7

About 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene

1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene (PubChem CID 146641114) has the molecular formula C31H31F and a molecular weight of 422.59 g/mol. Its IUPAC name is 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene
PubChem CID146641114
Molecular FormulaC31H31F
Molecular Weight422.59 g/mol
Exact Mass422.24
IUPAC Name1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene
SMILESCCC(c1ccccc1)c1cccc(-c2cccc(C(c3ccccc3F)C(C)C)c2)c1
InChIInChI=1S/C31H31F/c1-4-28(23-12-6-5-7-13-23)26-16-10-14-24(20-26)25-15-11-17-27(21-25)31(22(2)3)29-18-8-9-19-30(29)32/h5-22,28,31H,4H2,1-3H3
InChIKeyINNVYUDWCULSGU-UHFFFAOYSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene?
The IUPAC name of 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene (CID 146641114) is 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene.
What is the SMILES notation for 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene?
The canonical SMILES for 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene is CCC(c1ccccc1)c1cccc(-c2cccc(C(c3ccccc3F)C(C)C)c2)c1.
What is the InChIKey of 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene?
The InChIKey is INNVYUDWCULSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F/c1-4-28(23-12-6-5-7-13-23)26-16-10-14-24(20-26)25-15-11-17-27(21-25)31(22(2)3)29-18-8-9-19-30(29)32/h5-22,28,31H,4H2,1-3H3.
What are the key properties of 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene?
1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene has a molecular weight of 422.59 g/mol, XLogP of 8.82, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-methyl-1-[3-[3-(1-phenylpropyl)phenyl]phenyl]propyl]benzene is sourced from PubChem (CID 146641114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).