methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C18H23ClN2O4 — CID 168562002

IUPACmethyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCc1ccc(Cl)c(CC)c1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C18H23ClN2O4/c1-4-11-6-7-14(19)12(5-2)15(11)20-16-13(18(24)25-3)10-21(8-9-22)17(16)23/h6-7,20,22H,4-5,8-10H2,1-3H3
InChIKeyXJMKHJJZQHAFCC-UHFFFAOYSA-N
MW366.85 g/mol
LogP2.14
Rot. Bonds7

About methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562002) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562002
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Namemethyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCc1ccc(Cl)c(CC)c1NC1=C(C(=O)OC)CN(CCO)C1=O
InChIInChI=1S/C18H23ClN2O4/c1-4-11-6-7-14(19)12(5-2)15(11)20-16-13(18(24)25-3)10-21(8-9-22)17(16)23/h6-7,20,22H,4-5,8-10H2,1-3H3
InChIKeyXJMKHJJZQHAFCC-UHFFFAOYSA-N
XLogP2.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2,6-dichloro-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562169
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565145
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562278
methyl 4-(4-chloro-3-propan-2-yloxycarbonylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561068
methyl 4-[3-chloro-4-(propanoylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563800
methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561040
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562002) is methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCc1ccc(Cl)c(CC)c1NC1=C(C(=O)OC)CN(CCO)C1=O.
What is the InChIKey of methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is XJMKHJJZQHAFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-4-11-6-7-14(19)12(5-2)15(11)20-16-13(18(24)25-3)10-21(8-9-22)17(16)23/h6-7,20,22H,4-5,8-10H2,1-3H3.
What are the key properties of methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 366.85 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).