(7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate

C18H13FO4 — CID 2628215

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C18H13FO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3
InChIKeyNBMOEANZUUTZHV-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.60
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate

(7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate (PubChem CID 2628215) has the molecular formula C18H13FO4 and a molecular weight of 312.30 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
PubChem CID2628215
Molecular FormulaC18H13FO4
Molecular Weight312.30 g/mol
Exact Mass312.08
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C18H13FO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3
InChIKeyNBMOEANZUUTZHV-UHFFFAOYSA-N
XLogP3.60
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate (CID 2628215) is (7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate is Cc1ccc2c(COC(=O)c3ccccc3F)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate?
The InChIKey is NBMOEANZUUTZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate has a molecular weight of 312.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate is sourced from PubChem (CID 2628215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).