(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate

C20H17FO5 — CID 155518979

IUPAC(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FO5/c1-3-24-17-9-8-15-12(2)10-18(22)26-19(15)16(17)11-25-20(23)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3
InChIKeyWDMUSJQVZJZTOJ-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.00
Rot. Bonds5

About (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate

(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate (PubChem CID 155518979) has the molecular formula C20H17FO5 and a molecular weight of 356.35 g/mol. Its IUPAC name is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate
PubChem CID155518979
Molecular FormulaC20H17FO5
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FO5/c1-3-24-17-9-8-15-12(2)10-18(22)26-19(15)16(17)11-25-20(23)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3
InChIKeyWDMUSJQVZJZTOJ-UHFFFAOYSA-N
XLogP4.00
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.00
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 (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate?
The IUPAC name of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate (CID 155518979) is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate is CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(F)cc1.
What is the InChIKey of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate?
The InChIKey is WDMUSJQVZJZTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5/c1-3-24-17-9-8-15-12(2)10-18(22)26-19(15)16(17)11-25-20(23)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3.
What are the key properties of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate?
(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate has a molecular weight of 356.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 155518979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).