[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate

C19H20Cl3NO3 — CID 54058320

IUPAC[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(OC=C(Cl)Cl)c1)C(C)C=CCl
InChIInChI=1S/C19H20Cl3NO3/c1-12(2)18(13(3)7-8-20)19(24)26-16(10-23)14-5-4-6-15(9-14)25-11-17(21)22/h4-9,11-13,16,18H,1-3H3
InChIKeyLXWBWFDXEZUSRQ-UHFFFAOYSA-N
MW416.73 g/mol
LogP6.11
Rot. Bonds8

About [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate

[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate (PubChem CID 54058320) has the molecular formula C19H20Cl3NO3 and a molecular weight of 416.73 g/mol. Its IUPAC name is [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Name[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate
PubChem CID54058320
Molecular FormulaC19H20Cl3NO3
Molecular Weight416.73 g/mol
Exact Mass415.05
IUPAC Name[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(OC=C(Cl)Cl)c1)C(C)C=CCl
InChIInChI=1S/C19H20Cl3NO3/c1-12(2)18(13(3)7-8-20)19(24)26-16(10-23)14-5-4-6-15(9-14)25-11-17(21)22/h4-9,11-13,16,18H,1-3H3
InChIKeyLXWBWFDXEZUSRQ-UHFFFAOYSA-N
XLogP6.11
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate?
The IUPAC name of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate (CID 54058320) is [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate.
What is the SMILES notation for [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate?
The canonical SMILES for [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate is CC(C)C(C(=O)OC(C#N)c1cccc(OC=C(Cl)Cl)c1)C(C)C=CCl.
What is the InChIKey of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate?
The InChIKey is LXWBWFDXEZUSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO3/c1-12(2)18(13(3)7-8-20)19(24)26-16(10-23)14-5-4-6-15(9-14)25-11-17(21)22/h4-9,11-13,16,18H,1-3H3.
What are the key properties of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate?
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate has a molecular weight of 416.73 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate is sourced from PubChem (CID 54058320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).