[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate

C30H35Cl2NO6 — CID 139860136

IUPAC[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)C2(c3ccc(OCC)cc3)CC2(Cl)Cl)C1(C)C
InChIInChI=1S/C30H35Cl2NO6/c1-8-36-17-38-33-26(34)24(23-19(4)14-18(3)15-20(23)5)25(28(33,6)7)39-27(35)29(16-30(29,31)32)21-10-12-22(13-11-21)37-9-2/h10-15H,8-9,16-17H2,1-7H3
InChIKeyBTJHSPOOKLBFPP-UHFFFAOYSA-N
MW576.52 g/mol
LogP6.33
Rot. Bonds10

About [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate

[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 139860136) has the molecular formula C30H35Cl2NO6 and a molecular weight of 576.52 g/mol. Its IUPAC name is [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
PubChem CID139860136
Molecular FormulaC30H35Cl2NO6
Molecular Weight576.52 g/mol
Exact Mass575.18
IUPAC Name[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
SMILESCCOCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)C2(c3ccc(OCC)cc3)CC2(Cl)Cl)C1(C)C
InChIInChI=1S/C30H35Cl2NO6/c1-8-36-17-38-33-26(34)24(23-19(4)14-18(3)15-20(23)5)25(28(33,6)7)39-27(35)29(16-30(29,31)32)21-10-12-22(13-11-21)37-9-2/h10-15H,8-9,16-17H2,1-7H3
InChIKeyBTJHSPOOKLBFPP-UHFFFAOYSA-N
XLogP6.33
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(methoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859810
[1-(chloromethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dimethylpropanoate
CID 139859978
[4-(2,4-dichlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 1-cyanocyclopropane-1-carboxylate
CID 139859744
[1-methoxy-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] cyclopropanecarboxylate
CID 139860150
O-[2,2-dimethyl-5-oxo-1-(pyridin-3-ylmethoxy)-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] ethylsulfanylmethanethioate
CID 139859818
[4-(2,6-dimethylphenyl)-1-(methoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2-methylbenzoate
CID 139859713
ethyl [8-methoxy-2-oxo-1-propan-2-yloxy-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58428159
ethyl [1-[hydroxy(methoxy)methoxy]-8-methoxy-2-oxo-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-4-yl] carbonate
CID 134333298
[3-(2,4-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427961
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 54148851
3-(2,6-dimethylphenyl)-1,8-bis(ethoxymethoxy)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 139860097
[2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl] formate
CID 57217478

Frequently Asked Questions

What is the IUPAC name of [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of [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) is [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate is CCOCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)C2(c3ccc(OCC)cc3)CC2(Cl)Cl)C1(C)C.
What is the InChIKey of [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is BTJHSPOOKLBFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2NO6/c1-8-36-17-38-33-26(34)24(23-19(4)14-18(3)15-20(23)5)25(28(33,6)7)39-27(35)29(16-30(29,31)32)21-10-12-22(13-11-21)37-9-2/h10-15H,8-9,16-17H2,1-7H3.
What are the key properties of [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate?
[1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 576.52 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethoxymethoxy)-2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)pyrrol-3-yl] 2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 139860136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).