2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene

C52H55ClF4O4 — CID 158339790

IUPAC2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene
SMILESCC(F)(F)Oc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1.CCOc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C26H28ClFO2.C26H27F3O2/c1-4-29-24-15-13-20(18-22(24)27)26(2,3)16-8-9-19-12-14-23(28)25(17-19)30-21-10-6-5-7-11-21;1-25(2,20-12-14-22(15-13-20)31-26(3,28)29)17-7-8-19-11-16-23(27)24(18-19)30-21-9-5-4-6-10-21/h5-7,10-15,17-18H,4,8-9,16H2,1-3H3;4-6,9-16,18H,7-8,17H2,1-3H3
InChIKeyGRADNKLBOJBLSF-UHFFFAOYSA-N
MW855.45 g/mol
LogP15.88
Rot. Bonds18

About 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene

2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene (PubChem CID 158339790) has the molecular formula C52H55ClF4O4 and a molecular weight of 855.45 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene
PubChem CID158339790
Molecular FormulaC52H55ClF4O4
Molecular Weight855.45 g/mol
Exact Mass854.37
IUPAC Name2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene
SMILESCC(F)(F)Oc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1.CCOc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C26H28ClFO2.C26H27F3O2/c1-4-29-24-15-13-20(18-22(24)27)26(2,3)16-8-9-19-12-14-23(28)25(17-19)30-21-10-6-5-7-11-21;1-25(2,20-12-14-22(15-13-20)31-26(3,28)29)17-7-8-19-11-16-23(27)24(18-19)30-21-9-5-4-6-10-21/h5-7,10-15,17-18H,4,8-9,16H2,1-3H3;4-6,9-16,18H,7-8,17H2,1-3H3
InChIKeyGRADNKLBOJBLSF-UHFFFAOYSA-N
XLogP15.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.45
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene with MolForge

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Related Compounds

Benzene, 1-(3-chlorophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067132
Benzene, 1-((2-(3-chloro-4-fluorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067163
Benzene, 1-((2-(3-chloro-4-fluorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067177
3-Chloro-4-ethoxyneophyl 3-phenoxybenzyl ether
CID 3067183
Benzene, 4-((2-(3-chloro-4-ethoxyphenyl)-2-methylpropoxy)methyl)-1-fluoro-2-phenoxy-
CID 3068497
Benzene, 4-(((2-(3-chloro-4-ethoxyphenyl)-2-methylpropyl)thio)methyl)-1-fluoro-2-phenoxy-
CID 3068493
2-Chloro-4-[2-(3-chloro-4-phenylmethoxyphenyl)-1,1,2,2-tetrafluoroethyl]-1-phenylmethoxybenzene
CID 12084322
2-Chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 13475424
2-Chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 13475434
2-(4-Chlorophenoxy)-4-[4-(4-ethoxyphenyl)-4-methylpentyl]-1-fluorobenzene
CID 13532302
5-[2-Chloro-3-[[3-(4-chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene
CID 14182047
5-[3-[[3-(4-Chlorophenoxy)phenyl]methoxy]-1,1,1-trifluoropropan-2-yl]-2-ethoxy-1,3-difluorobenzene
CID 14182048

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene (CID 158339790) is 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene is CC(F)(F)Oc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1.CCOc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is GRADNKLBOJBLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFO2.C26H27F3O2/c1-4-29-24-15-13-20(18-22(24)27)26(2,3)16-8-9-19-12-14-23(28)25(17-19)30-21-10-6-5-7-11-21;1-25(2,20-12-14-22(15-13-20)31-26(3,28)29)17-7-8-19-11-16-23(27)24(18-19)30-21-9-5-4-6-10-21/h5-7,10-15,17-18H,4,8-9,16H2,1-3H3;4-6,9-16,18H,7-8,17H2,1-3H3.
What are the key properties of 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene?
2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 855.45 g/mol, XLogP of 15.88, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene;4-[4-[4-(1,1-difluoroethoxy)phenyl]-4-methylpentyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 158339790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).