6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one

C22H13ClN2O4S — CID 18208845

IUPAC6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one
SMILESO=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3nc(-c4ccsc4)no3)cc2o1
InChIInChI=1S/C22H13ClN2O4S/c23-17-8-16-15(13-4-2-1-3-5-13)9-21(26)28-18(16)10-19(17)27-11-20-24-22(25-29-20)14-6-7-30-12-14/h1-10,12H,11H2
InChIKeyWFWZXDNIRXLXLR-UHFFFAOYSA-N
MW436.88 g/mol
LogP5.80
Rot. Bonds5

About 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one

6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one (PubChem CID 18208845) has the molecular formula C22H13ClN2O4S and a molecular weight of 436.88 g/mol. Its IUPAC name is 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one
PubChem CID18208845
Molecular FormulaC22H13ClN2O4S
Molecular Weight436.88 g/mol
Exact Mass436.03
IUPAC Name6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one
SMILESO=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3nc(-c4ccsc4)no3)cc2o1
InChIInChI=1S/C22H13ClN2O4S/c23-17-8-16-15(13-4-2-1-3-5-13)9-21(26)28-18(16)10-19(17)27-11-20-24-22(25-29-20)14-6-7-30-12-14/h1-10,12H,11H2
InChIKeyWFWZXDNIRXLXLR-UHFFFAOYSA-N
XLogP5.80
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.88
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-methylchromen-2-one
CID 30559627
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43214779
N-benzyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzamide
CID 9354612
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4911631
3-phenyl-5-[(2-phenylphenoxy)methyl]-1,2,4-oxadiazole
CID 4795932
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
CID 26753572
5-[(5-chloro-7-iodoquinolin-8-yl)oxymethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 24578719
7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 18083177
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
5-[(2,3-dichlorophenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 7611454
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(2-chloro-3-pyridinyl)acetamide
CID 24520428
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one?
The IUPAC name of 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one (CID 18208845) is 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one.
What is the SMILES notation for 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one?
The canonical SMILES for 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one is O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3nc(-c4ccsc4)no3)cc2o1.
What is the InChIKey of 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one?
The InChIKey is WFWZXDNIRXLXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O4S/c23-17-8-16-15(13-4-2-1-3-5-13)9-21(26)28-18(16)10-19(17)27-11-20-24-22(25-29-20)14-6-7-30-12-14/h1-10,12H,11H2.
What are the key properties of 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one?
6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one has a molecular weight of 436.88 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-7-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]chromen-2-one is sourced from PubChem (CID 18208845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).