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

C23H23Cl2NO5 — CID 139859676

IUPAC[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
SMILESCCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)c2ccccc2C)C1(C)C
InChIInChI=1S/C23H23Cl2NO5/c1-5-29-13-30-26-21(27)19(17-11-10-15(24)12-18(17)25)20(23(26,3)4)31-22(28)16-9-7-6-8-14(16)2/h6-12H,5,13H2,1-4H3
InChIKeyQMEZQAQATWJQRF-UHFFFAOYSA-N
MW464.35 g/mol
LogP5.42
Rot. Bonds7

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

[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate (PubChem CID 139859676) has the molecular formula C23H23Cl2NO5 and a molecular weight of 464.35 g/mol. Its IUPAC name is [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
PubChem CID139859676
Molecular FormulaC23H23Cl2NO5
Molecular Weight464.35 g/mol
Exact Mass463.10
IUPAC Name[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
SMILESCCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)c2ccccc2C)C1(C)C
InChIInChI=1S/C23H23Cl2NO5/c1-5-29-13-30-26-21(27)19(17-11-10-15(24)12-18(17)25)20(23(26,3)4)31-22(28)16-9-7-6-8-14(16)2/h6-12H,5,13H2,1-4H3
InChIKeyQMEZQAQATWJQRF-UHFFFAOYSA-N
XLogP5.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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] 1-cyanocyclopropane-1-carboxylate
CID 139859744
[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859713
3-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-4-hydroxy-5-methyl-5-propan-2-ylpyrrol-2-one
CID 139860095
[4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 139859772
[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
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666
[5-chloro-3-(2-chlorophenyl)-3-(dimethylamino)-2-oxoindol-1-yl] 2-methylbenzoate
CID 67634682
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

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate?
The IUPAC name of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate (CID 139859676) is [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate.
What is the SMILES notation for [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate?
The canonical SMILES for [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate is CCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)c2ccccc2C)C1(C)C.
What is the InChIKey of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate?
The InChIKey is QMEZQAQATWJQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO5/c1-5-29-13-30-26-21(27)19(17-11-10-15(24)12-18(17)25)20(23(26,3)4)31-22(28)16-9-7-6-8-14(16)2/h6-12H,5,13H2,1-4H3.
What are the key properties of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate?
[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate has a molecular weight of 464.35 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2-methylbenzoate is sourced from PubChem (CID 139859676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).