1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene

C19H17Cl2F3O3 — CID 21466330

IUPAC1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene
SMILESCC(C)Oc1ccc(Oc2ccc(OCC=C(Cl)Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17Cl2F3O3/c1-12(2)26-13-3-5-14(6-4-13)27-15-7-8-17(25-10-9-18(20)21)16(11-15)19(22,23)24/h3-9,11-12H,10H2,1-2H3
InChIKeyAUXQJXZXMVKQQT-UHFFFAOYSA-N
MW421.24 g/mol
LogP6.98
Rot. Bonds7

About 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene

1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene (PubChem CID 21466330) has the molecular formula C19H17Cl2F3O3 and a molecular weight of 421.24 g/mol. Its IUPAC name is 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene
PubChem CID21466330
Molecular FormulaC19H17Cl2F3O3
Molecular Weight421.24 g/mol
Exact Mass420.05
IUPAC Name1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene
SMILESCC(C)Oc1ccc(Oc2ccc(OCC=C(Cl)Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17Cl2F3O3/c1-12(2)26-13-3-5-14(6-4-13)27-15-7-8-17(25-10-9-18(20)21)16(11-15)19(22,23)24/h3-9,11-12H,10H2,1-2H3
InChIKeyAUXQJXZXMVKQQT-UHFFFAOYSA-N
XLogP6.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.24
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene (CID 21466330) is 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene is CC(C)Oc1ccc(Oc2ccc(OCC=C(Cl)Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene?
The InChIKey is AUXQJXZXMVKQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3O3/c1-12(2)26-13-3-5-14(6-4-13)27-15-7-8-17(25-10-9-18(20)21)16(11-15)19(22,23)24/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene?
1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene has a molecular weight of 421.24 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dichloroprop-2-enoxy)-4-(4-propan-2-yloxyphenoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 21466330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).