[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate

C20H20Cl2N2O5 — CID 139859744

IUPAC[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate
SMILESCCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)C2(C#N)CC2)C1(C)C
InChIInChI=1S/C20H20Cl2N2O5/c1-4-27-11-28-24-17(25)15(13-6-5-12(21)9-14(13)22)16(19(24,2)3)29-18(26)20(10-23)7-8-20/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyBRLJDJPNCZWRIG-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.10
Rot. Bonds7

About [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate

[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate (PubChem CID 139859744) has the molecular formula C20H20Cl2N2O5 and a molecular weight of 439.30 g/mol. Its IUPAC name is [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate
PubChem CID139859744
Molecular FormulaC20H20Cl2N2O5
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Name[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate
SMILESCCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)C2(C#N)CC2)C1(C)C
InChIInChI=1S/C20H20Cl2N2O5/c1-4-27-11-28-24-17(25)15(13-6-5-12(21)9-14(13)22)16(19(24,2)3)29-18(26)20(10-23)7-8-20/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyBRLJDJPNCZWRIG-UHFFFAOYSA-N
XLogP4.10
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate
CID 139860006
[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859676
3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-5-methyl-5-propan-2-ylpyrrol-2-one
CID 139860095
[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 139860136
[4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 139859772
3-(2-chlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-ene-2,8-dione
CID 139919790
[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568563
[3-(2,4-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427961
5-chloro-2-(2,4-dichlorophenyl)phenol;ethoxyethane
CID 67248673
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581690
ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate?
The IUPAC name of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate (CID 139859744) is [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate is CCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)C2(C#N)CC2)C1(C)C.
What is the InChIKey of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate?
The InChIKey is BRLJDJPNCZWRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5/c1-4-27-11-28-24-17(25)15(13-6-5-12(21)9-14(13)22)16(19(24,2)3)29-18(26)20(10-23)7-8-20/h5-6,9H,4,7-8,11H2,1-3H3.
What are the key properties of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate?
[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate has a molecular weight of 439.30 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 139859744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).