[[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate

C20H18Cl3FO3 — CID 20507325

IUPAC[[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(F)c1cccc(OC=C(Cl)Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl3FO3/c1-12(2)18(13-6-8-15(21)9-7-13)20(25)27-19(24)14-4-3-5-16(10-14)26-11-17(22)23/h3-12,18-19H,1-2H3
InChIKeyIYDGPVBNPNLDEB-UHFFFAOYSA-N
MW431.72 g/mol
LogP6.95
Rot. Bonds7

About [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate

[[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 20507325) has the molecular formula C20H18Cl3FO3 and a molecular weight of 431.72 g/mol. Its IUPAC name is [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID20507325
Molecular FormulaC20H18Cl3FO3
Molecular Weight431.72 g/mol
Exact Mass430.03
IUPAC Name[[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(F)c1cccc(OC=C(Cl)Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl3FO3/c1-12(2)18(13-6-8-15(21)9-7-13)20(25)27-19(24)14-4-3-5-16(10-14)26-11-17(22)23/h3-12,18-19H,1-2H3
InChIKeyIYDGPVBNPNLDEB-UHFFFAOYSA-N
XLogP6.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.72
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Fenvalerate
CID 3347
Esfenvalerate
CID 10342051
(R,R)-Fenvalerate
CID 5361514
Dka 9
CID 39876
(5R)-5-(4-chlorophenyl)-3-(2-methoxyphenyl)cyclohex-2-en-1-one
CID 44143810
(5R)-3-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 44144063
US10059667, Example 143
CID 118301840
US10059667, Example 152
CID 122694604
US10059667, Example 156
CID 122697559
3-Biphenylacetic acid, 4'-chloro-5-methoxy-, methyl ester
CID 40633
3-Biphenylacetic acid, 4'-chloro-5-ethoxy-
CID 43838
3-Biphenylacetic acid, 5-butoxy-4'-chloro-
CID 43839

Frequently Asked Questions

What is the IUPAC name of [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 20507325) is [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OC(F)c1cccc(OC=C(Cl)Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is IYDGPVBNPNLDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3FO3/c1-12(2)18(13-6-8-15(21)9-7-13)20(25)27-19(24)14-4-3-5-16(10-14)26-11-17(22)23/h3-12,18-19H,1-2H3.
What are the key properties of [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 431.72 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2,2-dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 20507325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).