methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

C19H16ClFN2O4 — CID 108982323

IUPACmethyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)Nc3ccccc3F)CC2)c1
InChIInChI=1S/C19H16ClFN2O4/c1-27-16(24)11-6-7-12(20)15(10-11)23-18(26)19(8-9-19)17(25)22-14-5-3-2-4-13(14)21/h2-7,10H,8-9H2,1H3,(H,22,25)(H,23,26)
InChIKeyNIRKKYFQOFYXLC-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.62
Rot. Bonds5

About methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 108982323) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID108982323
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Namemethyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)Nc3ccccc3F)CC2)c1
InChIInChI=1S/C19H16ClFN2O4/c1-27-16(24)11-6-7-12(20)15(10-11)23-18(26)19(8-9-19)17(25)22-14-5-3-2-4-13(14)21/h2-7,10H,8-9H2,1H3,(H,22,25)(H,23,26)
InChIKeyNIRKKYFQOFYXLC-UHFFFAOYSA-N
XLogP3.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
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methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
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methyl 4-chloro-3-[(1-phenylcyclobutanecarbonyl)amino]benzoate
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methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
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methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
1-N,1-N'-bis(2,5-dichlorophenyl)cyclopropane-1,1-dicarboxamide
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methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate
CID 52555670
methyl 4-chloro-3-[[2-(2,6-difluoroanilino)acetyl]amino]benzoate
CID 109010264
ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982356

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (CID 108982323) is methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)Nc3ccccc3F)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is NIRKKYFQOFYXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c1-27-16(24)11-6-7-12(20)15(10-11)23-18(26)19(8-9-19)17(25)22-14-5-3-2-4-13(14)21/h2-7,10H,8-9H2,1H3,(H,22,25)(H,23,26).
What are the key properties of methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 390.80 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108982323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).