2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H21ClN2O4 — CID 46487863

IUPAC2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C18H21ClN2O4/c1-10-5-6-13(9-14(10)19)21-17(22)16-11(2)15(12(3)20-16)18(23)25-8-7-24-4/h5-6,9,20H,7-8H2,1-4H3,(H,21,22)
InChIKeyBCBQFVDTNXXBHK-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.65
Rot. Bonds6

About 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46487863) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46487863
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(Cl)c2)c1C
InChIInChI=1S/C18H21ClN2O4/c1-10-5-6-13(9-14(10)19)21-17(22)16-11(2)15(12(3)20-16)18(23)25-8-7-24-4/h5-6,9,20H,7-8H2,1-4H3,(H,21,22)
InChIKeyBCBQFVDTNXXBHK-UHFFFAOYSA-N
XLogP3.65
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46472335
2-methoxyethyl 2,4-dimethyl-5-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46471936
2-methoxyethyl 2,4-dimethyl-5-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55760816
4-O-[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198709
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 75526442
2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55896504
2-O-(4-chloro-2-methylphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755697
propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55768607
2-methoxyethyl 5-[[4-(2,3-dihydroindol-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55880783
2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55906428

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46487863) is 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)c(Cl)c2)c1C.
What is the InChIKey of 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BCBQFVDTNXXBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-10-5-6-13(9-14(10)19)21-17(22)16-11(2)15(12(3)20-16)18(23)25-8-7-24-4/h5-6,9,20H,7-8H2,1-4H3,(H,21,22).
What are the key properties of 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 364.83 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46487863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).