methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate

C18H13FO4 — CID 132519209

IUPACmethyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate
SMILESCOC(=O)Cc1c(-c2ccccc2)c2cc(F)ccc2oc1=O
InChIInChI=1S/C18H13FO4/c1-22-16(20)10-14-17(11-5-3-2-4-6-11)13-9-12(19)7-8-15(13)23-18(14)21/h2-9H,10H2,1H3
InChIKeyBWZZBFKSDQKBPM-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.31
Rot. Bonds3

About methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate

methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate (PubChem CID 132519209) has the molecular formula C18H13FO4 and a molecular weight of 312.30 g/mol. Its IUPAC name is methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate
PubChem CID132519209
Molecular FormulaC18H13FO4
Molecular Weight312.30 g/mol
Exact Mass312.08
IUPAC Namemethyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate
SMILESCOC(=O)Cc1c(-c2ccccc2)c2cc(F)ccc2oc1=O
InChIInChI=1S/C18H13FO4/c1-22-16(20)10-14-17(11-5-3-2-4-6-11)13-9-12(19)7-8-15(13)23-18(14)21/h2-9H,10H2,1H3
InChIKeyBWZZBFKSDQKBPM-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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 methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate?
The IUPAC name of methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate (CID 132519209) is methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate?
The canonical SMILES for methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate is COC(=O)Cc1c(-c2ccccc2)c2cc(F)ccc2oc1=O.
What is the InChIKey of methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate?
The InChIKey is BWZZBFKSDQKBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO4/c1-22-16(20)10-14-17(11-5-3-2-4-6-11)13-9-12(19)7-8-15(13)23-18(14)21/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate?
methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate has a molecular weight of 312.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoro-2-oxo-4-phenylchromen-3-yl)acetate is sourced from PubChem (CID 132519209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).