methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate

C14H11Cl2FN2O3 — CID 78858549

IUPACmethyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cc(Cl)c(Cl)n2C)c1
InChIInChI=1S/C14H11Cl2FN2O3/c1-19-11(6-8(15)12(19)16)13(20)18-10-5-7(14(21)22-2)3-4-9(10)17/h3-6H,1-2H3,(H,18,20)
InChIKeyVILPIRMDENMYNQ-UHFFFAOYSA-N
MW345.16 g/mol
LogP3.51
Rot. Bonds3

About methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate

methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate (PubChem CID 78858549) has the molecular formula C14H11Cl2FN2O3 and a molecular weight of 345.16 g/mol. Its IUPAC name is methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate
PubChem CID78858549
Molecular FormulaC14H11Cl2FN2O3
Molecular Weight345.16 g/mol
Exact Mass344.01
IUPAC Namemethyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cc(Cl)c(Cl)n2C)c1
InChIInChI=1S/C14H11Cl2FN2O3/c1-19-11(6-8(15)12(19)16)13(20)18-10-5-7(14(21)22-2)3-4-9(10)17/h3-6H,1-2H3,(H,18,20)
InChIKeyVILPIRMDENMYNQ-UHFFFAOYSA-N
XLogP3.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-acetamido-4,5-difluorophenyl)-4,5-dichloro-1-methylpyrrole-2-carboxamide
CID 99796213
4-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybenzoic acid
CID 60826732
4,5-dichloro-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1-methylpyrrole-2-carboxamide
CID 55667321
methyl 3-[(5-bromopyridine-2-carbonyl)amino]-4-fluorobenzoate
CID 62953371
methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate
CID 110861825
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-fluorobenzoate
CID 106852805
methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
CID 79281167
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate
CID 62786661
methyl 2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-5-morpholin-4-ylbenzoate
CID 55670935
N-(2-bromo-4-methylphenyl)-4,5-dichloro-1-methylpyrrole-2-carboxamide
CID 55600384
methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate (CID 78858549) is methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)c2cc(Cl)c(Cl)n2C)c1.
What is the InChIKey of methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate?
The InChIKey is VILPIRMDENMYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O3/c1-19-11(6-8(15)12(19)16)13(20)18-10-5-7(14(21)22-2)3-4-9(10)17/h3-6H,1-2H3,(H,18,20).
What are the key properties of methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate?
methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate has a molecular weight of 345.16 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 78858549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).