methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate

C22H18ClFN2O5 — CID 42370507

IUPACmethyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2c(F)cccc2Cl)cc(NC(=O)c2ccco2)c1
InChIInChI=1S/C22H18ClFN2O5/c1-30-22(29)14-8-13(9-15(10-14)26-21(28)19-6-3-7-31-19)12-25-20(27)11-16-17(23)4-2-5-18(16)24/h2-10H,11-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyODHNACRYFBRBMM-UHFFFAOYSA-N
MW444.85 g/mol
LogP3.97
Rot. Bonds7

About methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate

methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate (PubChem CID 42370507) has the molecular formula C22H18ClFN2O5 and a molecular weight of 444.85 g/mol. Its IUPAC name is methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate
PubChem CID42370507
Molecular FormulaC22H18ClFN2O5
Molecular Weight444.85 g/mol
Exact Mass444.09
IUPAC Namemethyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2c(F)cccc2Cl)cc(NC(=O)c2ccco2)c1
InChIInChI=1S/C22H18ClFN2O5/c1-30-22(29)14-8-13(9-15(10-14)26-21(28)19-6-3-7-31-19)12-25-20(27)11-16-17(23)4-2-5-18(16)24/h2-10H,11-12H2,1H3,(H,25,27)(H,26,28)
InChIKeyODHNACRYFBRBMM-UHFFFAOYSA-N
XLogP3.97
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate with MolForge

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Related Compounds

N-[4-[[[2-(2,6-dichlorophenyl)acetyl]amino]methyl]phenyl]furan-2-carboxamide
CID 18145259
dimethyl 5-(furan-2-carbonylamino)benzene-1,3-dicarboxylate
CID 711226
methyl 3-(furan-2-carbonylamino)-5-[[(2-methoxybenzoyl)amino]methyl]benzoate
CID 26332211
2-(2-chloro-6-fluorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 63310904
2-(2-chloro-6-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 2161159
N-[4-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]phenyl]furan-2-carboxamide
CID 18112182
2-(2-chloro-6-fluorophenyl)-N-[[4-(chloromethyl)phenyl]methyl]acetamide
CID 107233350
N-[4-[(3,5-dichloro-4-methoxybenzoyl)amino]phenyl]furan-2-carboxamide
CID 1321810
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate
CID 31891304
N-[5-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 55491705
N-[5-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 51330714

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate?
The IUPAC name of methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate (CID 42370507) is methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate?
The canonical SMILES for methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate is COC(=O)c1cc(CNC(=O)Cc2c(F)cccc2Cl)cc(NC(=O)c2ccco2)c1.
What is the InChIKey of methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate?
The InChIKey is ODHNACRYFBRBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O5/c1-30-22(29)14-8-13(9-15(10-14)26-21(28)19-6-3-7-31-19)12-25-20(27)11-16-17(23)4-2-5-18(16)24/h2-10H,11-12H2,1H3,(H,25,27)(H,26,28).
What are the key properties of methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate?
methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate has a molecular weight of 444.85 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]-5-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 42370507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).