3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one

C21H27NO5 — CID 91561409

IUPAC3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one
SMILESCc1c(OC(C)C)c2ccccc2oc1=O.Cc1noc(OC(C)C)c1C
InChIInChI=1S/C13H14O3.C8H13NO2/c1-8(2)15-12-9(3)13(14)16-11-7-5-4-6-10(11)12;1-5(2)10-8-6(3)7(4)9-11-8/h4-8H,1-3H3;5H,1-4H3
InChIKeyFKMWUDZWRCSRJK-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.97
Rot. Bonds4

About 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one

3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one (PubChem CID 91561409) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one
PubChem CID91561409
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one
SMILESCc1c(OC(C)C)c2ccccc2oc1=O.Cc1noc(OC(C)C)c1C
InChIInChI=1S/C13H14O3.C8H13NO2/c1-8(2)15-12-9(3)13(14)16-11-7-5-4-6-10(11)12;1-5(2)10-8-6(3)7(4)9-11-8/h4-8H,1-3H3;5H,1-4H3
InChIKeyFKMWUDZWRCSRJK-UHFFFAOYSA-N
XLogP4.97
TPSA74.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-methylchromen-2-one
CID 54687016
4-(dimethylamino)-3-methylchromen-2-one
CID 87273287
3,4-dimethylpyrano[3,2-c]chromene-2,5-dione
CID 23605341
4-methyl-3-(2-methylpropyl)chromen-2-one
CID 170712354
3-(methoxymethoxy)-4-methylchromen-2-one
CID 90835819
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
CID 139833899
1-methyl-4-propan-2-yloxyxanthen-9-one
CID 71575125
4-methoxychromeno[4,3-c][1,2]oxazol-3-one
CID 2786154
8-fluoro-9-methylbenzo[c]chromen-6-one
CID 164685719
3,4-diethoxychromen-2-one
CID 90255816
3-methyl-4-(phenylmethoxymethyl)chromen-2-one
CID 11346519
2-(3-hydroxyphenyl)-3-propan-2-yloxychromen-4-one
CID 14146827

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one?
The IUPAC name of 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one (CID 91561409) is 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one.
What is the SMILES notation for 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one?
The canonical SMILES for 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one is Cc1c(OC(C)C)c2ccccc2oc1=O.Cc1noc(OC(C)C)c1C.
What is the InChIKey of 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one?
The InChIKey is FKMWUDZWRCSRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3.C8H13NO2/c1-8(2)15-12-9(3)13(14)16-11-7-5-4-6-10(11)12;1-5(2)10-8-6(3)7(4)9-11-8/h4-8H,1-3H3;5H,1-4H3.
What are the key properties of 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one?
3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one has a molecular weight of 373.45 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-propan-2-yloxy-1,2-oxazole;3-methyl-4-propan-2-yloxychromen-2-one is sourced from PubChem (CID 91561409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).