(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate

C22H19F3O5 — CID 4043070

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(OC(F)(F)F)cc3)c2cc1C(C)C
InChIInChI=1S/C22H19F3O5/c1-12(2)17-10-18-15(9-20(26)29-19(18)8-13(17)3)11-28-21(27)14-4-6-16(7-5-14)30-22(23,24)25/h4-10,12H,11H2,1-3H3
InChIKeyMBWIDBJPDKPOKZ-UHFFFAOYSA-N
MW420.38 g/mol
LogP5.48
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate (PubChem CID 4043070) has the molecular formula C22H19F3O5 and a molecular weight of 420.38 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
PubChem CID4043070
Molecular FormulaC22H19F3O5
Molecular Weight420.38 g/mol
Exact Mass420.12
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(OC(F)(F)F)cc3)c2cc1C(C)C
InChIInChI=1S/C22H19F3O5/c1-12(2)17-10-18-15(9-20(26)29-19(18)8-13(17)3)11-28-21(27)14-4-6-16(7-5-14)30-22(23,24)25/h4-10,12H,11H2,1-3H3
InChIKeyMBWIDBJPDKPOKZ-UHFFFAOYSA-N
XLogP5.48
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.48
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

(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 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-3-nitrobenzoate
CID 4014516
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143
(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 5-bromofuran-2-carboxylate
CID 4574680
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3455660
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534799
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate (CID 4043070) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(OC(F)(F)F)cc3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate?
The InChIKey is MBWIDBJPDKPOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O5/c1-12(2)17-10-18-15(9-20(26)29-19(18)8-13(17)3)11-28-21(27)14-4-6-16(7-5-14)30-22(23,24)25/h4-10,12H,11H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate has a molecular weight of 420.38 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 4043070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).