[4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate

C21H19ClN2O4 — CID 8641389

IUPAC[4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate
SMILESCc1ccc(C)n1NC(=O)c1ccc(OC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C21H19ClN2O4/c1-14-7-8-15(2)24(14)23-21(26)16-9-11-17(12-10-16)28-20(25)13-27-19-6-4-3-5-18(19)22/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyGQHZTXSZGGLXNK-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.13
Rot. Bonds6

About [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate

[4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate (PubChem CID 8641389) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name[4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate
PubChem CID8641389
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate
SMILESCc1ccc(C)n1NC(=O)c1ccc(OC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C21H19ClN2O4/c1-14-7-8-15(2)24(14)23-21(26)16-9-11-17(12-10-16)28-20(25)13-27-19-6-4-3-5-18(19)22/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyGQHZTXSZGGLXNK-UHFFFAOYSA-N
XLogP4.13
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 43822465
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(2-chlorophenoxy)acetate
CID 8874039
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2-bromophenoxy)acetate
CID 19180167
(2-chlorophenyl) 2-(4-methoxyphenoxy)acetate
CID 733471
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19179674
[4-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]phenyl] 2-(2-methylphenoxy)acetate
CID 2180640
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
CID 8766455
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-ethylphenoxy)acetate
CID 19180303
4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-N-(2,5-dimethylpyrrol-1-yl)benzamide
CID 9252593
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
(2-chlorophenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179422

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate?
The IUPAC name of [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate (CID 8641389) is [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate?
The canonical SMILES for [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate is Cc1ccc(C)n1NC(=O)c1ccc(OC(=O)COc2ccccc2Cl)cc1.
What is the InChIKey of [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate?
The InChIKey is GQHZTXSZGGLXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-14-7-8-15(2)24(14)23-21(26)16-9-11-17(12-10-16)28-20(25)13-27-19-6-4-3-5-18(19)22/h3-12H,13H2,1-2H3,(H,23,26).
What are the key properties of [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate?
[4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate has a molecular weight of 398.85 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl] 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 8641389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).