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

C22H27Cl2NO4 — CID 139859772

IUPAC[4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCOCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)C2C(C)(C)C2(C)C)C1(C)C
InChIInChI=1S/C22H27Cl2NO4/c1-20(2)16(21(20,3)4)19(27)29-17-15(13-9-8-12(23)10-14(13)24)18(26)25(11-28-7)22(17,5)6/h8-10,16H,11H2,1-7H3
InChIKeyDUQNXALPAJDYHM-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.15
Rot. Bonds5

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

[4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 139859772) has the molecular formula C22H27Cl2NO4 and a molecular weight of 440.37 g/mol. Its IUPAC name is [4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID139859772
Molecular FormulaC22H27Cl2NO4
Molecular Weight440.37 g/mol
Exact Mass439.13
IUPAC Name[4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCOCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)C2C(C)(C)C2(C)C)C1(C)C
InChIInChI=1S/C22H27Cl2NO4/c1-20(2)16(21(20,3)4)19(27)29-17-15(13-9-8-12(23)10-14(13)24)18(26)25(11-28-7)22(17,5)6/h8-10,16H,11H2,1-7H3
InChIKeyDUQNXALPAJDYHM-UHFFFAOYSA-N
XLogP5.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate
CID 139859744
3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-5-methyl-5-propan-2-ylpyrrol-2-one
CID 139860095
[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
3-chloro-1-(5-chloro-2-methoxyphenyl)-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110584016
5-(2,4-dichlorophenyl)-4-methoxy-2,2-dimethyl-1,3-dihydropyridin-6-one
CID 71047590
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581690
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione
CID 110581702
3-(2,4-dichlorophenyl)-4-(4-fluoroanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110598834
3-(2,4-dichlorophenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568201

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of [4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 139859772) is [4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for [4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for [4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is COCN1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)C2C(C)(C)C2(C)C)C1(C)C.
What is the InChIKey of [4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is DUQNXALPAJDYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2NO4/c1-20(2)16(21(20,3)4)19(27)29-17-15(13-9-8-12(23)10-14(13)24)18(26)25(11-28-7)22(17,5)6/h8-10,16H,11H2,1-7H3.
What are the key properties of [4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
[4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 440.37 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 139859772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).