(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate

C20H16F2O5 — CID 7985274

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
SMILESCCc1ccc2c(COC(=O)c3cccc(OC(F)F)c3)cc(=O)oc2c1
InChIInChI=1S/C20H16F2O5/c1-2-12-6-7-16-14(10-18(23)27-17(16)8-12)11-25-19(24)13-4-3-5-15(9-13)26-20(21)22/h3-10,20H,2,11H2,1H3
InChIKeyGOINYCGIYWSZSM-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.31
Rot. Bonds6

About (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate

(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate (PubChem CID 7985274) has the molecular formula C20H16F2O5 and a molecular weight of 374.34 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
PubChem CID7985274
Molecular FormulaC20H16F2O5
Molecular Weight374.34 g/mol
Exact Mass374.10
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate
SMILESCCc1ccc2c(COC(=O)c3cccc(OC(F)F)c3)cc(=O)oc2c1
InChIInChI=1S/C20H16F2O5/c1-2-12-6-7-16-14(10-18(23)27-17(16)8-12)11-25-19(24)13-4-3-5-15(9-13)26-20(21)22/h3-10,20H,2,11H2,1H3
InChIKeyGOINYCGIYWSZSM-UHFFFAOYSA-N
XLogP4.31
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.31
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-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate
CID 46692406
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(7-ethyl-2-oxochromen-4-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7803829
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
CID 11926980
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 9139517
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 46789081

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate (CID 7985274) is (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate is CCc1ccc2c(COC(=O)c3cccc(OC(F)F)c3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate?
The InChIKey is GOINYCGIYWSZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O5/c1-2-12-6-7-16-14(10-18(23)27-17(16)8-12)11-25-19(24)13-4-3-5-15(9-13)26-20(21)22/h3-10,20H,2,11H2,1H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate?
(7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate has a molecular weight of 374.34 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 7985274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).