(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate

C18H12F2O4 — CID 8879773

IUPAC(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate
SMILESCCc1cc(=O)oc2cc(OC(=O)c3cc(F)cc(F)c3)ccc12
InChIInChI=1S/C18H12F2O4/c1-2-10-7-17(21)24-16-9-14(3-4-15(10)16)23-18(22)11-5-12(19)8-13(20)6-11/h3-9H,2H2,1H3
InChIKeyAEUSWKMFIPBIKQ-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.85
Rot. Bonds3

About (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate

(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate (PubChem CID 8879773) has the molecular formula C18H12F2O4 and a molecular weight of 330.29 g/mol. Its IUPAC name is (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate.

Molecular Properties

Compound Name(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate
PubChem CID8879773
Molecular FormulaC18H12F2O4
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate
SMILESCCc1cc(=O)oc2cc(OC(=O)c3cc(F)cc(F)c3)ccc12
InChIInChI=1S/C18H12F2O4/c1-2-10-7-17(21)24-16-9-14(3-4-15(10)16)23-18(22)11-5-12(19)8-13(20)6-11/h3-9H,2H2,1H3
InChIKeyAEUSWKMFIPBIKQ-UHFFFAOYSA-N
XLogP3.85
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-4-propylchromen-7-yl) 4-fluorobenzoate
CID 7923721
(4-ethyl-2-oxochromen-7-yl) 3,4-dichlorobenzoate
CID 7925911
(4-ethyl-2-oxochromen-7-yl) 6-methylpyridine-3-carboxylate
CID 18149004
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
(4-ethyl-2-oxochromen-7-yl) 2-(3-fluorophenoxy)acetate
CID 8879849
[4-(hydroxymethyl)-2-oxochromen-7-yl] benzoate
CID 132502490
(4-ethyl-2-oxochromen-7-yl) pyrazine-2-carboxylate
CID 18077800
(4-ethyl-2-oxochromen-7-yl) 2-(2-chloro-6-fluorophenyl)acetate
CID 8879823
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(4-ethyl-2-oxochromen-7-yl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7925896
(2-oxo-4-propylchromen-7-yl) 5,6-dichloropyridine-3-carboxylate
CID 7750795
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate?
The IUPAC name of (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate (CID 8879773) is (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate.
What is the SMILES notation for (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate?
The canonical SMILES for (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate is CCc1cc(=O)oc2cc(OC(=O)c3cc(F)cc(F)c3)ccc12.
What is the InChIKey of (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate?
The InChIKey is AEUSWKMFIPBIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2O4/c1-2-10-7-17(21)24-16-9-14(3-4-15(10)16)23-18(22)11-5-12(19)8-13(20)6-11/h3-9H,2H2,1H3.
What are the key properties of (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate?
(4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate has a molecular weight of 330.29 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-oxochromen-7-yl) 3,5-difluorobenzoate is sourced from PubChem (CID 8879773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).