7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one

C27H25FN2O3 — CID 139499620

IUPAC7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one
SMILESC=C(NCCCCCc1ccccc1)n1c(=O)oc2c(C(=O)c3ccc(F)cc3)cccc21
InChIInChI=1S/C27H25FN2O3/c1-19(29-18-7-3-6-11-20-9-4-2-5-10-20)30-24-13-8-12-23(26(24)33-27(30)32)25(31)21-14-16-22(28)17-15-21/h2,4-5,8-10,12-17,29H,1,3,6-7,11,18H2
InChIKeyKUAAMFLRAFOEJI-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.40
Rot. Bonds10

About 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one

7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one (PubChem CID 139499620) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one
PubChem CID139499620
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one
SMILESC=C(NCCCCCc1ccccc1)n1c(=O)oc2c(C(=O)c3ccc(F)cc3)cccc21
InChIInChI=1S/C27H25FN2O3/c1-19(29-18-7-3-6-11-20-9-4-2-5-10-20)30-24-13-8-12-23(26(24)33-27(30)32)25(31)21-14-16-22(28)17-15-21/h2,4-5,8-10,12-17,29H,1,3,6-7,11,18H2
InChIKeyKUAAMFLRAFOEJI-UHFFFAOYSA-N
XLogP5.40
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513804
5-(4-fluorophenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
CID 162656601
2-fluoro-N-(4-phenylbutyl)benzamide
CID 2057513
5-(2-fluorophenyl)-2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118518775
8-phenyloctylcarbamic acid
CID 90271205
2-(4-fluorophenyl)-N-[4-(4-fluorophenyl)butyl]acetamide
CID 110288734
5-phenylpentyl N-[(4-fluorobenzoyl)amino]carbamate
CID 6735143
4-(10-phenyldecylamino)benzoic acid
CID 13079660
5-nitro-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 118513794
5-(4-fluorophenyl)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]pentanamide
CID 110617564
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317
2-[(2R,3S)-2-[(S)-benzylsulfinyl]-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 67587375

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one?
The IUPAC name of 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one (CID 139499620) is 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one is C=C(NCCCCCc1ccccc1)n1c(=O)oc2c(C(=O)c3ccc(F)cc3)cccc21.
What is the InChIKey of 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one?
The InChIKey is KUAAMFLRAFOEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-19(29-18-7-3-6-11-20-9-4-2-5-10-20)30-24-13-8-12-23(26(24)33-27(30)32)25(31)21-14-16-22(28)17-15-21/h2,4-5,8-10,12-17,29H,1,3,6-7,11,18H2.
What are the key properties of 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one?
7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one has a molecular weight of 444.51 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorobenzoyl)-3-[1-(5-phenylpentylamino)ethenyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 139499620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).