(7-fluoro-2-oxochromen-4-yl)methyl acetate

C12H9FO4 — CID 75366699

IUPAC(7-fluoro-2-oxochromen-4-yl)methyl acetate
SMILESCC(=O)OCc1cc(=O)oc2cc(F)ccc12
InChIInChI=1S/C12H9FO4/c1-7(14)16-6-8-4-12(15)17-11-5-9(13)2-3-10(8)11/h2-5H,6H2,1H3
InChIKeyKKCJLKKEWVKPKZ-UHFFFAOYSA-N
MW236.20 g/mol
LogP2.00
Rot. Bonds2

About (7-fluoro-2-oxochromen-4-yl)methyl acetate

(7-fluoro-2-oxochromen-4-yl)methyl acetate (PubChem CID 75366699) has the molecular formula C12H9FO4 and a molecular weight of 236.20 g/mol. Its IUPAC name is (7-fluoro-2-oxochromen-4-yl)methyl acetate.

Molecular Properties

Compound Name(7-fluoro-2-oxochromen-4-yl)methyl acetate
PubChem CID75366699
Molecular FormulaC12H9FO4
Molecular Weight236.20 g/mol
Exact Mass236.05
IUPAC Name(7-fluoro-2-oxochromen-4-yl)methyl acetate
SMILESCC(=O)OCc1cc(=O)oc2cc(F)ccc12
InChIInChI=1S/C12H9FO4/c1-7(14)16-6-8-4-12(15)17-11-5-9(13)2-3-10(8)11/h2-5H,6H2,1H3
InChIKeyKKCJLKKEWVKPKZ-UHFFFAOYSA-N
XLogP2.00
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513438
4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one
CID 8512465
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394614
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-2-oxochromen-4-yl)methyl acetate?
The IUPAC name of (7-fluoro-2-oxochromen-4-yl)methyl acetate (CID 75366699) is (7-fluoro-2-oxochromen-4-yl)methyl acetate.
What is the SMILES notation for (7-fluoro-2-oxochromen-4-yl)methyl acetate?
The canonical SMILES for (7-fluoro-2-oxochromen-4-yl)methyl acetate is CC(=O)OCc1cc(=O)oc2cc(F)ccc12.
What is the InChIKey of (7-fluoro-2-oxochromen-4-yl)methyl acetate?
The InChIKey is KKCJLKKEWVKPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO4/c1-7(14)16-6-8-4-12(15)17-11-5-9(13)2-3-10(8)11/h2-5H,6H2,1H3.
What are the key properties of (7-fluoro-2-oxochromen-4-yl)methyl acetate?
(7-fluoro-2-oxochromen-4-yl)methyl acetate has a molecular weight of 236.20 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-2-oxochromen-4-yl)methyl acetate is sourced from PubChem (CID 75366699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).