2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene

C26H27ClF2O2 — CID 13475434

IUPAC2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene
SMILESCCOc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccc(F)cc3)c2)cc1Cl
InChIInChI=1S/C26H27ClF2O2/c1-4-30-24-14-8-19(17-22(24)27)26(2,3)15-5-6-18-7-13-23(29)25(16-18)31-21-11-9-20(28)10-12-21/h7-14,16-17H,4-6,15H2,1-3H3
InChIKeyYQVAJUKOECRGGK-UHFFFAOYSA-N
MW444.95 g/mol
LogP8.11
Rot. Bonds9

About 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene

2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene (PubChem CID 13475434) has the molecular formula C26H27ClF2O2 and a molecular weight of 444.95 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene
PubChem CID13475434
Molecular FormulaC26H27ClF2O2
Molecular Weight444.95 g/mol
Exact Mass444.17
IUPAC Name2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene
SMILESCCOc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccc(F)cc3)c2)cc1Cl
InChIInChI=1S/C26H27ClF2O2/c1-4-30-24-14-8-19(17-22(24)27)26(2,3)15-5-6-18-7-13-23(29)25(16-18)31-21-11-9-20(28)10-12-21/h7-14,16-17H,4-6,15H2,1-3H3
InChIKeyYQVAJUKOECRGGK-UHFFFAOYSA-N
XLogP8.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067155
1-[2-Chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one
CID 3089111
1-Chloro-2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-3-methylbenzene
CID 2283059
2-Chloro-1-[[3-(difluoromethyl)phenyl]methoxy]-4-(trifluoromethyl)benzene
CID 155146174
Benzene, 1-(4-fluorophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067111
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067115
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067118
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(2-fluorophenoxy)-
CID 3067121
Benzene, 1-((2-(3,4-dichlorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067124
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-methylphenoxy)-
CID 3067126
Benzene, 1-(3-chlorophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067132

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene?
The IUPAC name of 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene (CID 13475434) is 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene is CCOc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccc(F)cc3)c2)cc1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene?
The InChIKey is YQVAJUKOECRGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2O2/c1-4-30-24-14-8-19(17-22(24)27)26(2,3)15-5-6-18-7-13-23(29)25(16-18)31-21-11-9-20(28)10-12-21/h7-14,16-17H,4-6,15H2,1-3H3.
What are the key properties of 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene?
2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene has a molecular weight of 444.95 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene is sourced from PubChem (CID 13475434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).