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

C20H16F2O5 — CID 162662716

IUPAC(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3c(F)cccc3F)c2o1
InChIInChI=1S/C20H16F2O5/c1-3-11-9-16(23)12-7-8-17(25-2)13(19(12)27-11)10-26-20(24)18-14(21)5-4-6-15(18)22/h4-9H,3,10H2,1-2H3
InChIKeyXDGNENFPMUECTA-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.00
Rot. Bonds5

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

(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate (PubChem CID 162662716) has the molecular formula C20H16F2O5 and a molecular weight of 374.34 g/mol. Its IUPAC name is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate
PubChem CID162662716
Molecular FormulaC20H16F2O5
Molecular Weight374.34 g/mol
Exact Mass374.10
IUPAC Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3c(F)cccc3F)c2o1
InChIInChI=1S/C20H16F2O5/c1-3-11-9-16(23)12-7-8-17(25-2)13(19(12)27-11)10-26-20(24)18-14(21)5-4-6-15(18)22/h4-9H,3,10H2,1-2H3
InChIKeyXDGNENFPMUECTA-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate?
The IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate (CID 162662716) is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate.
What is the SMILES notation for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate?
The canonical SMILES for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate is CCc1cc(=O)c2ccc(OC)c(COC(=O)c3c(F)cccc3F)c2o1.
What is the InChIKey of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate?
The InChIKey is XDGNENFPMUECTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O5/c1-3-11-9-16(23)12-7-8-17(25-2)13(19(12)27-11)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 (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate?
(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate has a molecular weight of 374.34 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 (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2,6-difluorobenzoate is sourced from PubChem (CID 162662716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).