2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H22F2N2O4 — CID 60610383

IUPAC2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCc2cc(F)cc(F)c2)c1C
InChIInChI=1S/C19H22F2N2O4/c1-11-16(19(25)27-7-6-26-3)12(2)23-17(11)18(24)22-5-4-13-8-14(20)10-15(21)9-13/h8-10,23H,4-7H2,1-3H3,(H,22,24)
InChIKeyNKNIBZISSPMFCT-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.69
Rot. Bonds8

About 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 60610383) has the molecular formula C19H22F2N2O4 and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID60610383
Molecular FormulaC19H22F2N2O4
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCCc2cc(F)cc(F)c2)c1C
InChIInChI=1S/C19H22F2N2O4/c1-11-16(19(25)27-7-6-26-3)12(2)23-17(11)18(24)22-5-4-13-8-14(20)10-15(21)9-13/h8-10,23H,4-7H2,1-3H3,(H,22,24)
InChIKeyNKNIBZISSPMFCT-UHFFFAOYSA-N
XLogP2.69
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.69
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-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55719565
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55805985
ethyl 5-[4-(4-fluorophenoxy)butylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42572307
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-methoxyethyl 2,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719061
2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55760438
2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278599
2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46478731
2-methoxyethyl 2,4-dimethyl-5-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55724421
propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17393738

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 60610383) is 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)NCCc2cc(F)cc(F)c2)c1C.
What is the InChIKey of 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NKNIBZISSPMFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4/c1-11-16(19(25)27-7-6-26-3)12(2)23-17(11)18(24)22-5-4-13-8-14(20)10-15(21)9-13/h8-10,23H,4-7H2,1-3H3,(H,22,24).
What are the key properties of 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 380.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 60610383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).