1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene

C24H22ClF3O3 — CID 67945263

IUPAC1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene
SMILESCCOc1ccc([C@@H](COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3O3/c1-2-30-20-10-6-18(7-11-20)23(24(26,27)28)16-29-15-17-4-3-5-22(14-17)31-21-12-8-19(25)9-13-21/h3-14,23H,2,15-16H2,1H3/t23-/m1/s1
InChIKeyRURQAJURNPMSSK-HSZRJFAPSA-N
MW450.88 g/mol
LogP7.39
Rot. Bonds9

About 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene

1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene (PubChem CID 67945263) has the molecular formula C24H22ClF3O3 and a molecular weight of 450.88 g/mol. Its IUPAC name is 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene
PubChem CID67945263
Molecular FormulaC24H22ClF3O3
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene
SMILESCCOc1ccc([C@@H](COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3O3/c1-2-30-20-10-6-18(7-11-20)23(24(26,27)28)16-29-15-17-4-3-5-22(14-17)31-21-12-8-19(25)9-13-21/h3-14,23H,2,15-16H2,1H3/t23-/m1/s1
InChIKeyRURQAJURNPMSSK-HSZRJFAPSA-N
XLogP7.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Etofenprox
CID 71245
Halfenprox
CID 10140464
1,1'-(Chlorophenylmethylene)bis(4-methoxybenzene)
CID 96831
Ethoxychlor
CID 20326
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
4,4',4''-Trimethoxytrityl chloride
CID 630505
1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methyl chloride
CID 11556836
Benzene, 1,1'-(2-chloropropylidene)bis(4-ethoxy-
CID 41820
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067155
1-(4-Methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]-1-phenylmethyl chloride
CID 16218243
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
CID 134150245
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid
CID 134155277

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene (CID 67945263) is 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene is CCOc1ccc([C@@H](COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene?
The InChIKey is RURQAJURNPMSSK-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22ClF3O3/c1-2-30-20-10-6-18(7-11-20)23(24(26,27)28)16-29-15-17-4-3-5-22(14-17)31-21-12-8-19(25)9-13-21/h3-14,23H,2,15-16H2,1H3/t23-/m1/s1.
What are the key properties of 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene?
1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene has a molecular weight of 450.88 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-[[(2S)-2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 67945263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).