3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene

C32H29F5O — CID 58953112

IUPAC3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(C)c(C(F)F)c4F)cc3)cc2)cc1
InChIInChI=1S/C32H29F5O/c1-3-4-5-6-22-8-10-23(11-9-22)24-12-16-26(17-13-24)32(36,37)38-27-18-14-25(15-19-27)28-20-7-21(2)29(30(28)33)31(34)35/h7-20,31H,3-6H2,1-2H3
InChIKeySYZSBLNOHNFRAU-UHFFFAOYSA-N
MW524.57 g/mol
LogP10.27
Rot. Bonds10

About 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene

3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene (PubChem CID 58953112) has the molecular formula C32H29F5O and a molecular weight of 524.57 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
PubChem CID58953112
Molecular FormulaC32H29F5O
Molecular Weight524.57 g/mol
Exact Mass524.21
IUPAC Name3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
SMILESCCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(C)c(C(F)F)c4F)cc3)cc2)cc1
InChIInChI=1S/C32H29F5O/c1-3-4-5-6-22-8-10-23(11-9-22)24-12-16-26(17-13-24)32(36,37)38-27-18-14-25(15-19-27)28-20-7-21(2)29(30(28)33)31(34)35/h7-20,31H,3-6H2,1-2H3
InChIKeySYZSBLNOHNFRAU-UHFFFAOYSA-N
XLogP10.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 510.27
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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Related Compounds

1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 59328660
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
CID 59329668
1-butyl-4-[difluoro-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenoxy]methyl]benzene
CID 70176561
1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329197
1-[(4-butylphenoxy)-difluoromethyl]-4-[(4-ethylphenoxy)-difluoromethyl]benzene
CID 70176489

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene?
The IUPAC name of 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene (CID 58953112) is 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene?
The canonical SMILES for 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene is CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(C)c(C(F)F)c4F)cc3)cc2)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene?
The InChIKey is SYZSBLNOHNFRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5O/c1-3-4-5-6-22-8-10-23(11-9-22)24-12-16-26(17-13-24)32(36,37)38-27-18-14-25(15-19-27)28-20-7-21(2)29(30(28)33)31(34)35/h7-20,31H,3-6H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene?
3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene has a molecular weight of 524.57 g/mol, XLogP of 10.27, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene is sourced from PubChem (CID 58953112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).