1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene

C25H23ClF2O — CID 70414183

IUPAC1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
SMILESC=CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H23ClF2O/c1-3-25(2,19-12-13-21(26)23(28)17-19)15-7-8-18-11-14-22(27)24(16-18)29-20-9-5-4-6-10-20/h3-6,9-14,16-17H,1,7-8,15H2,2H3
InChIKeyXUTHLNHHPUOZKA-UHFFFAOYSA-N
MW412.91 g/mol
LogP7.88
Rot. Bonds8

About 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene

1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene (PubChem CID 70414183) has the molecular formula C25H23ClF2O and a molecular weight of 412.91 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
PubChem CID70414183
Molecular FormulaC25H23ClF2O
Molecular Weight412.91 g/mol
Exact Mass412.14
IUPAC Name1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
SMILESC=CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H23ClF2O/c1-3-25(2,19-12-13-21(26)23(28)17-19)15-7-8-18-11-14-22(27)24(16-18)29-20-9-5-4-6-10-20/h3-6,9-14,16-17H,1,7-8,15H2,2H3
InChIKeyXUTHLNHHPUOZKA-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.91
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-1-iodo-3-methylhex-1-en-3-yl]benzene
CID 173402048
1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70412699
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
CID 139608574
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
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
4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene
CID 21269768
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
CID 139767367
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene (CID 70414183) is 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene is C=CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene?
The InChIKey is XUTHLNHHPUOZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2O/c1-3-25(2,19-12-13-21(26)23(28)17-19)15-7-8-18-11-14-22(27)24(16-18)29-20-9-5-4-6-10-20/h3-6,9-14,16-17H,1,7-8,15H2,2H3.
What are the key properties of 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene?
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene has a molecular weight of 412.91 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene is sourced from PubChem (CID 70414183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).