4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene

C25H26ClFO — CID 21269768

IUPAC4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene
SMILESCc1cccc(Oc2cc(CCCC(C)(C)c3ccc(Cl)cc3)ccc2F)c1
InChIInChI=1S/C25H26ClFO/c1-18-6-4-8-22(16-18)28-24-17-19(9-14-23(24)27)7-5-15-25(2,3)20-10-12-21(26)13-11-20/h4,6,8-14,16-17H,5,7,15H2,1-3H3
InChIKeyAKDOXPXBFSCXIF-UHFFFAOYSA-N
MW396.93 g/mol
LogP7.88
Rot. Bonds7

About 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene

4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene (PubChem CID 21269768) has the molecular formula C25H26ClFO and a molecular weight of 396.93 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene
PubChem CID21269768
Molecular FormulaC25H26ClFO
Molecular Weight396.93 g/mol
Exact Mass396.17
IUPAC Name4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene
SMILESCc1cccc(Oc2cc(CCCC(C)(C)c3ccc(Cl)cc3)ccc2F)c1
InChIInChI=1S/C25H26ClFO/c1-18-6-4-8-22(16-18)28-24-17-19(9-14-23(24)27)7-5-15-25(2,3)20-10-12-21(26)13-11-20/h4,6,8-14,16-17H,5,7,15H2,1-3H3
InChIKeyAKDOXPXBFSCXIF-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.93
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-4-[4-methyl-4-(3-methylphenyl)pentyl]-2-phenoxybenzene
CID 21269757
1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
CID 54014319
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
1-fluoro-4-[3-[4-methyl-4-(3-methylphenyl)pentyl]phenoxy]benzene
CID 21269746
1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene
CID 70390745
2-(4-bromophenoxy)-4-[4-(4-ethoxyphenyl)-4-methylpentyl]-1-fluorobenzene
CID 21269692
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
2-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-4-phenoxybenzene
CID 21269674
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70414183
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-1-iodo-3-methylhex-1-en-3-yl]benzene
CID 173402048
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene?
The IUPAC name of 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene (CID 21269768) is 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene?
The canonical SMILES for 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene is Cc1cccc(Oc2cc(CCCC(C)(C)c3ccc(Cl)cc3)ccc2F)c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene?
The InChIKey is AKDOXPXBFSCXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFO/c1-18-6-4-8-22(16-18)28-24-17-19(9-14-23(24)27)7-5-15-25(2,3)20-10-12-21(26)13-11-20/h4,6,8-14,16-17H,5,7,15H2,1-3H3.
What are the key properties of 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene?
4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene has a molecular weight of 396.93 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene is sourced from PubChem (CID 21269768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).