7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one

C21H22O5S — CID 51174545

IUPAC7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(COc3ccc(S(C)(=O)=O)cc3)c2cc1C(C)C
InChIInChI=1S/C21H22O5S/c1-13(2)18-11-19-15(10-21(22)26-20(19)9-14(18)3)12-25-16-5-7-17(8-6-16)27(4,23)24/h5-11,13H,12H2,1-4H3
InChIKeyMNYZCOZQEBQSFP-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.21
Rot. Bonds5

About 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one

7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one (PubChem CID 51174545) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one
PubChem CID51174545
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Name7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(COc3ccc(S(C)(=O)=O)cc3)c2cc1C(C)C
InChIInChI=1S/C21H22O5S/c1-13(2)18-11-19-15(10-21(22)26-20(19)9-14(18)3)12-25-16-5-7-17(8-6-16)27(4,23)24/h5-11,13H,12H2,1-4H3
InChIKeyMNYZCOZQEBQSFP-UHFFFAOYSA-N
XLogP4.21
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
CID 2631092
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 3909133
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760
3-methoxy-4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzaldehyde
CID 35796035
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969357
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one?
The IUPAC name of 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one (CID 51174545) is 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one?
The canonical SMILES for 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(COc3ccc(S(C)(=O)=O)cc3)c2cc1C(C)C.
What is the InChIKey of 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one?
The InChIKey is MNYZCOZQEBQSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5S/c1-13(2)18-11-19-15(10-21(22)26-20(19)9-14(18)3)12-25-16-5-7-17(8-6-16)27(4,23)24/h5-11,13H,12H2,1-4H3.
What are the key properties of 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one?
7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one has a molecular weight of 386.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 51174545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).