methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate

C18H13FO6 — CID 511964

IUPACmethyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1oc2ccc(OCc3ccc(F)cc3)cc2c1O
InChIInChI=1S/C18H13FO6/c1-23-18(22)16(21)17-15(20)13-8-12(6-7-14(13)25-17)24-9-10-2-4-11(19)5-3-10/h2-8,20H,9H2,1H3
InChIKeySZTWIJTUNNBNHD-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.21
Rot. Bonds5

About methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate

methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate (PubChem CID 511964) has the molecular formula C18H13FO6 and a molecular weight of 344.29 g/mol. Its IUPAC name is methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate
PubChem CID511964
Molecular FormulaC18H13FO6
Molecular Weight344.29 g/mol
Exact Mass344.07
IUPAC Namemethyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1oc2ccc(OCc3ccc(F)cc3)cc2c1O
InChIInChI=1S/C18H13FO6/c1-23-18(22)16(21)17-15(20)13-8-12(6-7-14(13)25-17)24-9-10-2-4-11(19)5-3-10/h2-8,20H,9H2,1H3
InChIKeySZTWIJTUNNBNHD-UHFFFAOYSA-N
XLogP3.21
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 9080704
1-(5-fluoro-3-hydroxy-1-benzofuran-2-yl)ethanone
CID 82372665
methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 170640428
5-fluoro-3-methyl-N'-[2-(4-phenylmethoxyphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 24502823
2-bromo-1-[5-[(4-fluorophenyl)methoxy]-2-hydroxyphenyl]ethanone
CID 59237860
2-[[2-(4-fluorophenyl)-3-(methoxymethyl)-1-benzofuran-5-yl]oxy]acetic acid
CID 70908973
N'-(4-fluorobenzoyl)-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 7732767
methyl 2-oxo-2-(7-phenylmethoxynaphthalen-1-yl)acetate
CID 67636313
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyiminoheptanoate
CID 139937310
3-[(4-fluorophenoxy)methyl]-1-benzofuran-2-carboxylic acid
CID 28943189
(4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 2964614
[6-[(4-methoxyphenyl)methoxy]-2-oxochromen-4-yl] trifluoromethanesulfonate
CID 20817813

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate (CID 511964) is methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate is COC(=O)C(=O)c1oc2ccc(OCc3ccc(F)cc3)cc2c1O.
What is the InChIKey of methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate?
The InChIKey is SZTWIJTUNNBNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO6/c1-23-18(22)16(21)17-15(20)13-8-12(6-7-14(13)25-17)24-9-10-2-4-11(19)5-3-10/h2-8,20H,9H2,1H3.
What are the key properties of methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate?
methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate has a molecular weight of 344.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate is sourced from PubChem (CID 511964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).