(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate

C20H16F2O5 — CID 155552541

IUPAC(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H16F2O5/c1-3-25-16-8-7-12-11(2)9-17(23)27-19(12)13(16)10-26-20(24)18-14(21)5-4-6-15(18)22/h4-9H,3,10H2,1-2H3
InChIKeyUHYBRGCPQMJUCA-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.14
Rot. Bonds5

About (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate

(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate (PubChem CID 155552541) has the molecular formula C20H16F2O5 and a molecular weight of 374.34 g/mol. Its IUPAC name is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate
PubChem CID155552541
Molecular FormulaC20H16F2O5
Molecular Weight374.34 g/mol
Exact Mass374.10
IUPAC Name(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate
SMILESCCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1c(F)cccc1F
InChIInChI=1S/C20H16F2O5/c1-3-25-16-8-7-12-11(2)9-17(23)27-19(12)13(16)10-26-20(24)18-14(21)5-4-6-15(18)22/h4-9H,3,10H2,1-2H3
InChIKeyUHYBRGCPQMJUCA-UHFFFAOYSA-N
XLogP4.14
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.14
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 2,6-difluorobenzoate?
The IUPAC name of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate (CID 155552541) is (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate.
What is the SMILES notation for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate?
The canonical SMILES for (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate is CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1c(F)cccc1F.
What is the InChIKey of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate?
The InChIKey is UHYBRGCPQMJUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O5/c1-3-25-16-8-7-12-11(2)9-17(23)27-19(12)13(16)10-26-20(24)18-14(21)5-4-6-15(18)22/h4-9H,3,10H2,1-2H3.
What are the key properties of (7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate?
(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl 2,6-difluorobenzoate has a molecular weight of 374.34 g/mol, XLogP of 4.14, 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 2,6-difluorobenzoate is sourced from PubChem (CID 155552541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).