(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate

C18H12ClFO4 — CID 8612244

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cccc(F)c3)c2cc1Cl
InChIInChI=1S/C18H12ClFO4/c1-10-5-16-14(8-15(10)19)12(7-17(21)24-16)9-23-18(22)11-3-2-4-13(20)6-11/h2-8H,9H2,1H3
InChIKeyVUQURXWAOOUZAI-UHFFFAOYSA-N
MW346.74 g/mol
LogP4.25
Rot. Bonds3

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate (PubChem CID 8612244) has the molecular formula C18H12ClFO4 and a molecular weight of 346.74 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
PubChem CID8612244
Molecular FormulaC18H12ClFO4
Molecular Weight346.74 g/mol
Exact Mass346.04
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cccc(F)c3)c2cc1Cl
InChIInChI=1S/C18H12ClFO4/c1-10-5-16-14(8-15(10)19)12(7-17(21)24-16)9-23-18(22)11-3-2-4-13(20)6-11/h2-8H,9H2,1H3
InChIKeyVUQURXWAOOUZAI-UHFFFAOYSA-N
XLogP4.25
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 54.25
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

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate (CID 8612244) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3cccc(F)c3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate?
The InChIKey is VUQURXWAOOUZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFO4/c1-10-5-16-14(8-15(10)19)12(7-17(21)24-16)9-23-18(22)11-3-2-4-13(20)6-11/h2-8H,9H2,1H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate has a molecular weight of 346.74 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate is sourced from PubChem (CID 8612244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).