[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C21H18Cl3NO3 — CID 54275261

IUPAC[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OC(C#N)c1cccc(OC=C(Cl)Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl3NO3/c1-13(2)20(14-6-8-16(22)9-7-14)21(26)28-18(11-25)15-4-3-5-17(10-15)27-12-19(23)24/h3-10,12-13,18,20H,1-2H3/t18?,20-/m0/s1
InChIKeyRMYQVXLHMBTQAS-IJHRGXPZSA-N
MW438.74 g/mol
LogP6.54
Rot. Bonds7

About [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 54275261) has the molecular formula C21H18Cl3NO3 and a molecular weight of 438.74 g/mol. Its IUPAC name is [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID54275261
Molecular FormulaC21H18Cl3NO3
Molecular Weight438.74 g/mol
Exact Mass437.04
IUPAC Name[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OC(C#N)c1cccc(OC=C(Cl)Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl3NO3/c1-13(2)20(14-6-8-16(22)9-7-14)21(26)28-18(11-25)15-4-3-5-17(10-15)27-12-19(23)24/h3-10,12-13,18,20H,1-2H3/t18?,20-/m0/s1
InChIKeyRMYQVXLHMBTQAS-IJHRGXPZSA-N
XLogP6.54
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 56.54
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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Related Compounds

[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 90394362
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 5-chloro-3-methyl-2-propan-2-ylpent-4-enoate
CID 54058320
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate
CID 13106591
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54095815
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 54135316
[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate
CID 20568944
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
CID 54241750
1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54320640
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533

Frequently Asked Questions

What is the IUPAC name of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 54275261) is [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)OC(C#N)c1cccc(OC=C(Cl)Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is RMYQVXLHMBTQAS-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H18Cl3NO3/c1-13(2)20(14-6-8-16(22)9-7-14)21(26)28-18(11-25)15-4-3-5-17(10-15)27-12-19(23)24/h3-10,12-13,18,20H,1-2H3/t18?,20-/m0/s1.
What are the key properties of [cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 438.74 g/mol, XLogP of 6.54, 7 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] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 54275261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).