[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C19H17Cl2NO5 — CID 8763494

IUPAC[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl2NO5/c1-11-5-16(12(2)22(11)15-7-13(20)6-14(21)8-15)17(23)9-27-19(24)18-10-25-3-4-26-18/h5-8,10H,3-4,9H2,1-2H3
InChIKeyJNFDQGNOYJBAAV-UHFFFAOYSA-N
MW410.25 g/mol
LogP4.02
Rot. Bonds5

About [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 8763494) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID8763494
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Name[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl2NO5/c1-11-5-16(12(2)22(11)15-7-13(20)6-14(21)8-15)17(23)9-27-19(24)18-10-25-3-4-26-18/h5-8,10H,3-4,9H2,1-2H3
InChIKeyJNFDQGNOYJBAAV-UHFFFAOYSA-N
XLogP4.02
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2626972
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659559
[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55998812
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3920370
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 18229075
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 3570784
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16529402
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341308
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2097743
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395520

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 8763494) is [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is JNFDQGNOYJBAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-11-5-16(12(2)22(11)15-7-13(20)6-14(21)8-15)17(23)9-27-19(24)18-10-25-3-4-26-18/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 410.25 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 8763494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).