methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C14H12BrCl2FN2O4 — CID 168562278

IUPACmethyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Br)cc(Cl)c(F)c2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C14H12BrCl2FN2O4/c1-24-14(23)6-5-20(2-3-21)13(22)11(6)19-12-7(15)4-8(16)10(18)9(12)17/h4,19,21H,2-3,5H2,1H3
InChIKeyBDXNAJWGRQKZKE-UHFFFAOYSA-N
MW442.07 g/mol
LogP2.57
Rot. Bonds5

About methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562278) has the molecular formula C14H12BrCl2FN2O4 and a molecular weight of 442.07 g/mol. Its IUPAC name is methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562278
Molecular FormulaC14H12BrCl2FN2O4
Molecular Weight442.07 g/mol
Exact Mass439.93
IUPAC Namemethyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Br)cc(Cl)c(F)c2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C14H12BrCl2FN2O4/c1-24-14(23)6-5-20(2-3-21)13(22)11(6)19-12-7(15)4-8(16)10(18)9(12)17/h4,19,21H,2-3,5H2,1H3
InChIKeyBDXNAJWGRQKZKE-UHFFFAOYSA-N
XLogP2.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.07
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565359
methyl 4-(2,6-dibromo-4-propan-2-ylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564879
methyl 4-(2,6-dichloro-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562169
methyl 4-(5-bromo-3,4-difluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564682
methyl 4-(3-chloro-2,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565326
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate
CID 168564129
methyl 4-(3,5-dibromo-4-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561510
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406
methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565556
methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564581
methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565145
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562278) is methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c(Br)cc(Cl)c(F)c2Cl)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is BDXNAJWGRQKZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2FN2O4/c1-24-14(23)6-5-20(2-3-21)13(22)11(6)19-12-7(15)4-8(16)10(18)9(12)17/h4,19,21H,2-3,5H2,1H3.
What are the key properties of methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 442.07 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).