7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one

C26H19FN2O5 — CID 166375581

IUPAC7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nc(-c4ccc(-c5cccc(CO)c5)cc4F)no3)ccc12
InChIInChI=1S/C26H19FN2O5/c1-15-9-25(31)33-23-12-19(6-8-20(15)23)32-14-24-28-26(29-34-24)21-7-5-18(11-22(21)27)17-4-2-3-16(10-17)13-30/h2-12,30H,13-14H2,1H3
InChIKeyIZUIVWOINZSPFH-UHFFFAOYSA-N
MW458.45 g/mol
LogP5.03
Rot. Bonds6

About 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one

7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one (PubChem CID 166375581) has the molecular formula C26H19FN2O5 and a molecular weight of 458.45 g/mol. Its IUPAC name is 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
PubChem CID166375581
Molecular FormulaC26H19FN2O5
Molecular Weight458.45 g/mol
Exact Mass458.13
IUPAC Name7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nc(-c4ccc(-c5cccc(CO)c5)cc4F)no3)ccc12
InChIInChI=1S/C26H19FN2O5/c1-15-9-25(31)33-23-12-19(6-8-20(15)23)32-14-24-28-26(29-34-24)21-7-5-18(11-22(21)27)17-4-2-3-16(10-17)13-30/h2-12,30H,13-14H2,1H3
InChIKeyIZUIVWOINZSPFH-UHFFFAOYSA-N
XLogP5.03
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 9137817
7-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 9137818
4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
CID 46685912
7-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-propylchromen-2-one
CID 9353949
7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 18083177
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]chromen-2-one
CID 164886608
3-(3-fluoro-4-methylphenyl)-5-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 86917000
6-chloro-7-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 30559627
7-[(5-fluoroquinolin-8-yl)methoxy]-4-methylchromen-2-one
CID 31905824
N-[(3-chlorophenyl)methyl]-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxamide
CID 29131878
7-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-4-methylchromen-2-one
CID 47025690

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one (CID 166375581) is 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3nc(-c4ccc(-c5cccc(CO)c5)cc4F)no3)ccc12.
What is the InChIKey of 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is IZUIVWOINZSPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O5/c1-15-9-25(31)33-23-12-19(6-8-20(15)23)32-14-24-28-26(29-34-24)21-7-5-18(11-22(21)27)17-4-2-3-16(10-17)13-30/h2-12,30H,13-14H2,1H3.
What are the key properties of 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one?
7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 458.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[2-fluoro-4-[3-(hydroxymethyl)phenyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 166375581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).