propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate

C26H20ClFN2O4 — CID 67107255

IUPACpropyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(F)c(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c1Cl
InChIInChI=1S/C26H20ClFN2O4/c1-2-14-34-26(33)18-11-12-20(28)22(21(18)27)29-25(32)24(31)23-19(16-8-4-3-5-9-16)15-17-10-6-7-13-30(17)23/h3-13,15H,2,14H2,1H3,(H,29,32)
InChIKeySPHWSDWUZPCHSN-UHFFFAOYSA-N
MW478.91 g/mol
LogP5.79
Rot. Bonds7

About propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate

propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate (PubChem CID 67107255) has the molecular formula C26H20ClFN2O4 and a molecular weight of 478.91 g/mol. Its IUPAC name is propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate
PubChem CID67107255
Molecular FormulaC26H20ClFN2O4
Molecular Weight478.91 g/mol
Exact Mass478.11
IUPAC Namepropyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(F)c(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c1Cl
InChIInChI=1S/C26H20ClFN2O4/c1-2-14-34-26(33)18-11-12-20(28)22(21(18)27)29-25(32)24(31)23-19(16-8-4-3-5-9-16)15-17-10-6-7-13-30(17)23/h3-13,15H,2,14H2,1H3,(H,29,32)
InChIKeySPHWSDWUZPCHSN-UHFFFAOYSA-N
XLogP5.79
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.91
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate
CID 2353744
N-ethyl-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 2371420
3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate
CID 2349365
4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid
CID 91265983
N-(1-methylbenzimidazol-5-yl)-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 67106521
N-(2,6-dichlorophenyl)-2-(2-methylindolizin-3-yl)-2-oxoacetamide
CID 18884715
[3,5-dichloro-4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 13029587
propyl 2,5-dichlorobenzoate
CID 43389536
propyl 2-amino-4-chlorobenzoate
CID 28690133
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
propyl 2-[(4-chlorophenyl)carbamoyl]benzoate
CID 71387076
[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816

Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate?
The IUPAC name of propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate (CID 67107255) is propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate is CCCOC(=O)c1ccc(F)c(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c1Cl.
What is the InChIKey of propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate?
The InChIKey is SPHWSDWUZPCHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O4/c1-2-14-34-26(33)18-11-12-20(28)22(21(18)27)29-25(32)24(31)23-19(16-8-4-3-5-9-16)15-17-10-6-7-13-30(17)23/h3-13,15H,2,14H2,1H3,(H,29,32).
What are the key properties of propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate?
propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate has a molecular weight of 478.91 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 67107255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).