[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate

C24H25Cl2NO7 — CID 139860006

IUPAC[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate
SMILESCCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)c2c(OC)cccc2OC)C1(C)C
InChIInChI=1S/C24H25Cl2NO7/c1-6-32-13-33-27-22(28)19(15-11-10-14(25)12-16(15)26)21(24(27,2)3)34-23(29)20-17(30-4)8-7-9-18(20)31-5/h7-12H,6,13H2,1-5H3
InChIKeyVTJZYQINOSTFNK-UHFFFAOYSA-N
MW510.37 g/mol
LogP5.13
Rot. Bonds9

About [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate

[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate (PubChem CID 139860006) has the molecular formula C24H25Cl2NO7 and a molecular weight of 510.37 g/mol. Its IUPAC name is [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate
PubChem CID139860006
Molecular FormulaC24H25Cl2NO7
Molecular Weight510.37 g/mol
Exact Mass509.10
IUPAC Name[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate
SMILESCCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)c2c(OC)cccc2OC)C1(C)C
InChIInChI=1S/C24H25Cl2NO7/c1-6-32-13-33-27-22(28)19(15-11-10-14(25)12-16(15)26)21(24(27,2)3)34-23(29)20-17(30-4)8-7-9-18(20)31-5/h7-12H,6,13H2,1-5H3
InChIKeyVTJZYQINOSTFNK-UHFFFAOYSA-N
XLogP5.13
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-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
[4-(2,4-dichlorophenyl)-1-(methoxymethyl)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 139859772
[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859713
[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
[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
ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666
3-chloro-1-(5-chloro-2-methoxyphenyl)-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110584016
ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158512
5-chloro-2-(2,4-dichlorophenyl)phenol;ethoxyethane
CID 67248673
2,4-dichloro-1-(2-fluoro-6-methoxyphenyl)benzene
CID 69117451

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate (CID 139860006) is [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate is CCOCON1C(=O)C(c2ccc(Cl)cc2Cl)=C(OC(=O)c2c(OC)cccc2OC)C1(C)C.
What is the InChIKey of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate?
The InChIKey is VTJZYQINOSTFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO7/c1-6-32-13-33-27-22(28)19(15-11-10-14(25)12-16(15)26)21(24(27,2)3)34-23(29)20-17(30-4)8-7-9-18(20)31-5/h7-12H,6,13H2,1-5H3.
What are the key properties of [4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate?
[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,6-dimethoxybenzoate has a molecular weight of 510.37 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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] 2,6-dimethoxybenzoate is sourced from PubChem (CID 139860006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).