bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate

C23H20FNO4 — CID 67600951

IUPACbicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccccc1F.c1ccc2c(c1)C2
InChIInChI=1S/C16H14FNO4.C7H6/c1-2-21-16(20)13-12(15(22-18-13)9-7-8-9)14(19)10-5-3-4-6-11(10)17;1-2-4-7-5-6(7)3-1/h3-6,9H,2,7-8H2,1H3;1-4H,5H2
InChIKeySSEDHDVDPWGARG-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.69
Rot. Bonds5

About bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate

bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate (PubChem CID 67600951) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate
PubChem CID67600951
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccccc1F.c1ccc2c(c1)C2
InChIInChI=1S/C16H14FNO4.C7H6/c1-2-21-16(20)13-12(15(22-18-13)9-7-8-9)14(19)10-5-3-4-6-11(10)17;1-2-4-7-5-6(7)3-1/h3-6,9H,2,7-8H2,1H3;1-4H,5H2
InChIKeySSEDHDVDPWGARG-UHFFFAOYSA-N
XLogP4.69
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

3-Isoxazolecarboxylic acid, 4-benzoyl-5-methyl-, ethyl ester
CID 28483
Ethyl 5-[3-[(3-fluorophenyl)methoxy]phenyl]isoxazole-3-carboxylate
CID 44819362
Ethyl 5-[3-[(2,3-difluorophenyl)methoxy]phenyl]isoxazole-3-carboxylate
CID 44819713
Ethyl 5-[3-[(3,4-difluorophenyl)methoxy]phenyl]isoxazole-3-carboxylate
CID 44819715
Ethyl 5-[3-[(2,5-difluorophenyl)methoxy]phenyl]isoxazole-3-carboxylate
CID 44819885
Ethyl 5-[3-[(2,6-difluorophenyl)methoxy]phenyl]isoxazole-3-carboxylate
CID 44819886
Ethyl 5-[3-[(2,4-difluorophenyl)methoxy]phenyl]isoxazole-3-carboxylate
CID 44819887
Ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]isoxazole-3-carboxylate
CID 44819889
Ethyl 5-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]isoxazole-3-carboxylate
CID 44819890
Benzyl 5-phenylisoxazole-3-carboxylate
CID 71456437
3-Isoxazolecarboxylic acid, 4-benzoyl-, ethyl ester
CID 29741
Ethyl 5-(4-fluorophenyl)isoxazole-3-carboxylate
CID 22832030

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate (CID 67600951) is bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccccc1F.c1ccc2c(c1)C2.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate?
The InChIKey is SSEDHDVDPWGARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4.C7H6/c1-2-21-16(20)13-12(15(22-18-13)9-7-8-9)14(19)10-5-3-4-6-11(10)17;1-2-4-7-5-6(7)3-1/h3-6,9H,2,7-8H2,1H3;1-4H,5H2.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate?
bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 67600951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).