(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate

C21H19FO5 — CID 155544439

IUPAC(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate
SMILESCc1cc(=O)oc2c(COC(=O)c3ccc(F)cc3)c(OC(C)C)ccc12
InChIInChI=1S/C21H19FO5/c1-12(2)26-18-9-8-16-13(3)10-19(23)27-20(16)17(18)11-25-21(24)14-4-6-15(22)7-5-14/h4-10,12H,11H2,1-3H3
InChIKeyVTDONZHYDMRMOF-UHFFFAOYSA-N
MW370.38 g/mol
LogP4.38
Rot. Bonds5

About (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate

(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate (PubChem CID 155544439) has the molecular formula C21H19FO5 and a molecular weight of 370.38 g/mol. Its IUPAC name is (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate
PubChem CID155544439
Molecular FormulaC21H19FO5
Molecular Weight370.38 g/mol
Exact Mass370.12
IUPAC Name(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate
SMILESCc1cc(=O)oc2c(COC(=O)c3ccc(F)cc3)c(OC(C)C)ccc12
InChIInChI=1S/C21H19FO5/c1-12(2)26-18-9-8-16-13(3)10-19(23)27-20(16)17(18)11-25-21(24)14-4-6-15(22)7-5-14/h4-10,12H,11H2,1-3H3
InChIKeyVTDONZHYDMRMOF-UHFFFAOYSA-N
XLogP4.38
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate?
The IUPAC name of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate (CID 155544439) is (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate is Cc1cc(=O)oc2c(COC(=O)c3ccc(F)cc3)c(OC(C)C)ccc12.
What is the InChIKey of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate?
The InChIKey is VTDONZHYDMRMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO5/c1-12(2)26-18-9-8-16-13(3)10-19(23)27-20(16)17(18)11-25-21(24)14-4-6-15(22)7-5-14/h4-10,12H,11H2,1-3H3.
What are the key properties of (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate?
(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate has a molecular weight of 370.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 155544439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).