2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C24H21ClF4O3 — CID 14580800

IUPAC2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCCOc1ccc(C(COCc2ccc(F)c(Oc3ccccc3)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C24H21ClF4O3/c1-2-31-22-11-9-17(13-20(22)25)19(24(27,28)29)15-30-14-16-8-10-21(26)23(12-16)32-18-6-4-3-5-7-18/h3-13,19H,2,14-15H2,1H3
InChIKeyPJXGLKOLEKJCIQ-UHFFFAOYSA-N
MW468.87 g/mol
LogP7.53
Rot. Bonds9

About 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene

2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 14580800) has the molecular formula C24H21ClF4O3 and a molecular weight of 468.87 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID14580800
Molecular FormulaC24H21ClF4O3
Molecular Weight468.87 g/mol
Exact Mass468.11
IUPAC Name2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCCOc1ccc(C(COCc2ccc(F)c(Oc3ccccc3)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C24H21ClF4O3/c1-2-31-22-11-9-17(13-20(22)25)19(24(27,28)29)15-30-14-16-8-10-21(26)23(12-16)32-18-6-4-3-5-7-18/h3-13,19H,2,14-15H2,1H3
InChIKeyPJXGLKOLEKJCIQ-UHFFFAOYSA-N
XLogP7.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-1-[[3-(difluoromethyl)phenyl]methoxy]-4-(trifluoromethyl)benzene
CID 155146174
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067115
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
Benzene, 1-((2-(3,5-dichlorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067161
Benzene, 1-((2-(3-chloro-4-fluorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067163
Benzene, 1-((2-(3-chloro-4-methylphenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067175
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-(4-chlorophenyl)-2-methylpropoxy)methyl)-1-fluoro-2-phenoxy-
CID 3068470

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 14580800) is 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CCOc1ccc(C(COCc2ccc(F)c(Oc3ccccc3)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is PJXGLKOLEKJCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4O3/c1-2-31-22-11-9-17(13-20(22)25)19(24(27,28)29)15-30-14-16-8-10-21(26)23(12-16)32-18-6-4-3-5-7-18/h3-13,19H,2,14-15H2,1H3.
What are the key properties of 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 468.87 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 14580800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).