ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

C20H18F2N2O4 — CID 108983850

IUPACethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C20H18F2N2O4/c1-2-28-17(25)12-6-3-4-9-15(12)23-18(26)20(10-11-20)19(27)24-16-13(21)7-5-8-14(16)22/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyJOQKRUWLKRCLSN-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.50
Rot. Bonds6

About ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate

ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 108983850) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID108983850
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Nameethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C20H18F2N2O4/c1-2-28-17(25)12-6-3-4-9-15(12)23-18(26)20(10-11-20)19(27)24-16-13(21)7-5-8-14(16)22/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,27)
InChIKeyJOQKRUWLKRCLSN-UHFFFAOYSA-N
XLogP3.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.50
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

ethyl 2-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982356
ethyl 2-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983851
ethyl 2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 110428357
ethyl 2-[[2-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109144216
ethyl 2-[[1-[(4-methoxyphenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108976392
ethyl 2-[[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108977072
ethyl 2-[[1-(morpholine-4-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108973205
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196
ethyl 2-[(2-chloro-6-fluorobenzoyl)amino]benzoate
CID 2394461
methyl 2-[[1-(pentylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108979812
ethyl 2,3-difluorobenzoate
CID 2761174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate (CID 108983850) is ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1(C(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is JOQKRUWLKRCLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-2-28-17(25)12-6-3-4-9-15(12)23-18(26)20(10-11-20)19(27)24-16-13(21)7-5-8-14(16)22/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate?
ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 388.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2,6-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108983850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).