(2-oxochromen-7-yl) 3-fluorobenzoate

C16H9FO4 — CID 7920952

IUPAC(2-oxochromen-7-yl) 3-fluorobenzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1cccc(F)c1
InChIInChI=1S/C16H9FO4/c17-12-3-1-2-11(8-12)16(19)20-13-6-4-10-5-7-15(18)21-14(10)9-13/h1-9H
InChIKeyHFQZFUPFZXFZSH-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.15
Rot. Bonds2

About (2-oxochromen-7-yl) 3-fluorobenzoate

(2-oxochromen-7-yl) 3-fluorobenzoate (PubChem CID 7920952) has the molecular formula C16H9FO4 and a molecular weight of 284.24 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 3-fluorobenzoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 3-fluorobenzoate
PubChem CID7920952
Molecular FormulaC16H9FO4
Molecular Weight284.24 g/mol
Exact Mass284.05
IUPAC Name(2-oxochromen-7-yl) 3-fluorobenzoate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1cccc(F)c1
InChIInChI=1S/C16H9FO4/c17-12-3-1-2-11(8-12)16(19)20-13-6-4-10-5-7-15(18)21-14(10)9-13/h1-9H
InChIKeyHFQZFUPFZXFZSH-UHFFFAOYSA-N
XLogP3.15
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.15
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-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 9192899
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
CID 51168999
1,3-benzoxazol-5-yl 3-fluorobenzoate
CID 110494253
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 2,6-difluoro-3,4-difluorooxy-5-hydroxybenzoate;sulfane
CID 87768281
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
(3-fluorophenyl) 3-hydroxybenzoate
CID 174105662
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate
CID 59271098

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 3-fluorobenzoate?
The IUPAC name of (2-oxochromen-7-yl) 3-fluorobenzoate (CID 7920952) is (2-oxochromen-7-yl) 3-fluorobenzoate.
What is the SMILES notation for (2-oxochromen-7-yl) 3-fluorobenzoate?
The canonical SMILES for (2-oxochromen-7-yl) 3-fluorobenzoate is O=C(Oc1ccc2ccc(=O)oc2c1)c1cccc(F)c1.
What is the InChIKey of (2-oxochromen-7-yl) 3-fluorobenzoate?
The InChIKey is HFQZFUPFZXFZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FO4/c17-12-3-1-2-11(8-12)16(19)20-13-6-4-10-5-7-15(18)21-14(10)9-13/h1-9H.
What are the key properties of (2-oxochromen-7-yl) 3-fluorobenzoate?
(2-oxochromen-7-yl) 3-fluorobenzoate has a molecular weight of 284.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 3-fluorobenzoate is sourced from PubChem (CID 7920952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).