5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H16ClNO4 — CID 132572292

IUPAC5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2ccc(Cl)cc2)c2ccc[nH]2)C(=O)O1
InChIInChI=1S/C17H16ClNO4/c1-17(2)22-15(20)14(16(21)23-17)13(12-4-3-9-19-12)10-5-7-11(18)8-6-10/h3-9,13-14,19H,1-2H3
InChIKeyNBBLBABQTVONHI-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.25
Rot. Bonds3

About 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 132572292) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID132572292
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(c2ccc(Cl)cc2)c2ccc[nH]2)C(=O)O1
InChIInChI=1S/C17H16ClNO4/c1-17(2)22-15(20)14(16(21)23-17)13(12-4-3-9-19-12)10-5-7-11(18)8-6-10/h3-9,13-14,19H,1-2H3
InChIKeyNBBLBABQTVONHI-UHFFFAOYSA-N
XLogP3.25
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[1H-pyrrol-2-yl-[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 141702758
5-[[2-(4-chlorophenyl)-5-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 169229937
5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 169230129
1-O-amino 3-O-tert-butyl (2R)-2-[2-(6-chloro-5-fluoro-1H-indol-3-yl)ethyl]propanedioate
CID 174647046
ditert-butyl (4R)-3-methylidene-4-[(R)-phenyl(1H-pyrrol-2-yl)methyl]cyclopentane-1,1-dicarboxylate
CID 134941497
ethyl (4S)-4-(2-chlorophenyl)-2-oxo-4-(1H-pyrrol-2-yl)butanoate
CID 134954288
5-((3-Chlorophenyl)(1h-indol-3-yl)methyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 138374034
Diethyl 2-[(4-chlorophenyl)-pyridin-4-ylmethyl]propanedioate
CID 155933138
methyl (2R,3R)-2-acetyl-3-(6-chloro-1H-indol-3-yl)-4-methylpentanoate
CID 168354568
methyl (2R,3S)-2-acetyl-3-(6-chloro-1H-indol-3-yl)-4-methylpentanoate
CID 168354569
Diethyl 2-phenyl-2-(pyridin-1-ium-2-ylmethyl)propanedioate chloride
CID 71435176
dimethyl 2-[1H-pyrrol-2-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 102080369

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 132572292) is 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(c2ccc(Cl)cc2)c2ccc[nH]2)C(=O)O1.
What is the InChIKey of 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NBBLBABQTVONHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-17(2)22-15(20)14(16(21)23-17)13(12-4-3-9-19-12)10-5-7-11(18)8-6-10/h3-9,13-14,19H,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 333.77 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 132572292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).