2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate

C18H12FO5- — CID 6955021

IUPAC2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCc1oc2cc(OCC(=O)[O-])ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C18H13FO5/c1-10-17(11-2-4-12(19)5-3-11)18(22)14-7-6-13(8-15(14)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)/p-1
InChIKeyDNYWQKFRDCKTOD-UHFFFAOYSA-M
MW327.29 g/mol
LogP2.04
Rot. Bonds4

About 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate

2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 6955021) has the molecular formula C18H12FO5- and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
PubChem CID6955021
Molecular FormulaC18H12FO5-
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCc1oc2cc(OCC(=O)[O-])ccc2c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C18H13FO5/c1-10-17(11-2-4-12(19)5-3-11)18(22)14-7-6-13(8-15(14)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)/p-1
InChIKeyDNYWQKFRDCKTOD-UHFFFAOYSA-M
XLogP2.04
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide
CID 1309838
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 16957497
2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy-N-phenylacetamide
CID 7714067
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]-2-methylchromen-4-one
CID 2356360
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 92851476
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methylchromen-4-one
CID 2356361
3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-2-methylchromen-4-one
CID 1301143
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
N-(2,6-dimethylphenyl)-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 7714060
2-[6-ethyl-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
CID 1322096
N-cycloheptyl-2-(2-methyl-4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 9317092
2-[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl]oxy-N-[(2S)-2-hydroxy-3-methoxypropyl]acetamide
CID 41118398

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 6955021) is 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate is Cc1oc2cc(OCC(=O)[O-])ccc2c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The InChIKey is DNYWQKFRDCKTOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13FO5/c1-10-17(11-2-4-12(19)5-3-11)18(22)14-7-6-13(8-15(14)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate?
2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 327.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 6955021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).