benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate

C25H19F2NO4 — CID 172557346

IUPACbenzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1cccc(N(C(=O)c2ccc(F)cc2)C(=O)C2CC2)c1F
InChIInChI=1S/C25H19F2NO4/c26-19-13-11-18(12-14-19)24(30)28(23(29)17-9-10-17)21-8-4-7-20(22(21)27)25(31)32-15-16-5-2-1-3-6-16/h1-8,11-14,17H,9-10,15H2
InChIKeyKNKMNYXUFGJCKC-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.91
Rot. Bonds6

About benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate

benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate (PubChem CID 172557346) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate
PubChem CID172557346
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Namebenzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1cccc(N(C(=O)c2ccc(F)cc2)C(=O)C2CC2)c1F
InChIInChI=1S/C25H19F2NO4/c26-19-13-11-18(12-14-19)24(30)28(23(29)17-9-10-17)21-8-4-7-20(22(21)27)25(31)32-15-16-5-2-1-3-6-16/h1-8,11-14,17H,9-10,15H2
InChIKeyKNKMNYXUFGJCKC-UHFFFAOYSA-N
XLogP4.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-fluoro-3-[(4-fluorobenzoyl)amino]benzoate
CID 172557349
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
benzyl 2-(dimethylamino)benzoate
CID 58143131
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
(4-fluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279798
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
benzyl 2-cyano-5-fluorobenzoate
CID 172648964
benzyl 2-fluoro-1H-pyrrole-3-carboxylate
CID 132545837
(4-fluorophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 977864
benzyl (4R)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1303080
benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate
CID 21477100

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate?
The IUPAC name of benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate (CID 172557346) is benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate.
What is the SMILES notation for benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate?
The canonical SMILES for benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate is O=C(OCc1ccccc1)c1cccc(N(C(=O)c2ccc(F)cc2)C(=O)C2CC2)c1F.
What is the InChIKey of benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate?
The InChIKey is KNKMNYXUFGJCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4/c26-19-13-11-18(12-14-19)24(30)28(23(29)17-9-10-17)21-8-4-7-20(22(21)27)25(31)32-15-16-5-2-1-3-6-16/h1-8,11-14,17H,9-10,15H2.
What are the key properties of benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate?
benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate has a molecular weight of 435.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[cyclopropanecarbonyl-(4-fluorobenzoyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 172557346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).