4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one

C25H18FN3O4 — CID 11855901

IUPAC4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(CNc3nnc(C(O)c4ccccc4)o3)cc2o1
InChIInChI=1S/C25H18FN3O4/c26-18-9-7-16(8-10-18)20-13-22(30)32-21-12-15(6-11-19(20)21)14-27-25-29-28-24(33-25)23(31)17-4-2-1-3-5-17/h1-13,23,31H,14H2,(H,27,29)
InChIKeyZYGRPNIRUOZREE-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.68
Rot. Bonds6

About 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one

4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one (PubChem CID 11855901) has the molecular formula C25H18FN3O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
PubChem CID11855901
Molecular FormulaC25H18FN3O4
Molecular Weight443.43 g/mol
Exact Mass443.13
IUPAC Name4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2)c2ccc(CNc3nnc(C(O)c4ccccc4)o3)cc2o1
InChIInChI=1S/C25H18FN3O4/c26-18-9-7-16(8-10-18)20-13-22(30)32-21-12-15(6-11-19(20)21)14-27-25-29-28-24(33-25)23(31)17-4-2-1-3-5-17/h1-13,23,31H,14H2,(H,27,29)
InChIKeyZYGRPNIRUOZREE-UHFFFAOYSA-N
XLogP4.68
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one?
The IUPAC name of 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one (CID 11855901) is 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one is O=c1cc(-c2ccc(F)cc2)c2ccc(CNc3nnc(C(O)c4ccccc4)o3)cc2o1.
What is the InChIKey of 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one?
The InChIKey is ZYGRPNIRUOZREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4/c26-18-9-7-16(8-10-18)20-13-22(30)32-21-12-15(6-11-19(20)21)14-27-25-29-28-24(33-25)23(31)17-4-2-1-3-5-17/h1-13,23,31H,14H2,(H,27,29).
What are the key properties of 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one?
4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one has a molecular weight of 443.43 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one is sourced from PubChem (CID 11855901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).