1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol

C32H31F3O — CID 70829755

IUPAC1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol
SMILESCCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C(C)O)cc4)c(C(F)F)c3F)cc2)cc1
InChIInChI=1S/C32H31F3O/c1-3-4-22-5-10-25(11-6-22)26-12-7-23(8-13-26)9-14-28-19-20-29(30(31(28)33)32(34)35)27-17-15-24(16-18-27)21(2)36/h5-8,10-13,15-21,32,36H,3-4,9,14H2,1-2H3
InChIKeyPNKKXOVAONSZNS-UHFFFAOYSA-N
MW488.59 g/mol
LogP8.89
Rot. Bonds9

About 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol

1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol (PubChem CID 70829755) has the molecular formula C32H31F3O and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol
PubChem CID70829755
Molecular FormulaC32H31F3O
Molecular Weight488.59 g/mol
Exact Mass488.23
IUPAC Name1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol
SMILESCCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C(C)O)cc4)c(C(F)F)c3F)cc2)cc1
InChIInChI=1S/C32H31F3O/c1-3-4-22-5-10-25(11-6-22)26-12-7-23(8-13-26)9-14-28-19-20-29(30(31(28)33)32(34)35)27-17-15-24(16-18-27)21(2)36/h5-8,10-13,15-21,32,36H,3-4,9,14H2,1-2H3
InChIKeyPNKKXOVAONSZNS-UHFFFAOYSA-N
XLogP8.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Pyrenemethanol
CID 104977
Benzo(a)pyrene-7,8-dihydrodiol
CID 25892
12-Methylbenz(a)anthracene-7-methanol
CID 11285
Bay 27-9955
CID 5311277
Benzo(a)pyrene-6-methanol
CID 30544
7-Hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
CID 97714
1-(1-Pyrenyl)ethanol
CID 119118
2-Pyrenemethanol
CID 146932
3-(5'-{2-[3,4-Bis(Hydroxymethyl)phenyl]ethyl}-2'-Methyl-2-Propylbiphenyl-4-Yl)pentan-3-Ol
CID 9847095
alpha-Phenyl[1,1'-biphenyl]-4-methanol
CID 95512
7-Methylbenz(a)anthracene-12-methanol
CID 11284
rel-(3R,4R)-3,4-Dihydro-7,12-dimethylbenz(a)anthracene-3,4-diol
CID 156317

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol?
The IUPAC name of 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol (CID 70829755) is 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol?
The canonical SMILES for 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol is CCCc1ccc(-c2ccc(CCc3ccc(-c4ccc(C(C)O)cc4)c(C(F)F)c3F)cc2)cc1.
What is the InChIKey of 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol?
The InChIKey is PNKKXOVAONSZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3O/c1-3-4-22-5-10-25(11-6-22)26-12-7-23(8-13-26)9-14-28-19-20-29(30(31(28)33)32(34)35)27-17-15-24(16-18-27)21(2)36/h5-8,10-13,15-21,32,36H,3-4,9,14H2,1-2H3.
What are the key properties of 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol?
1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol has a molecular weight of 488.59 g/mol, XLogP of 8.89, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(difluoromethyl)-3-fluoro-4-[2-[4-(4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethanol is sourced from PubChem (CID 70829755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).