methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate

C16H13FO4 — CID 170640428

IUPACmethyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(OCc2ccccc2)cc1F
InChIInChI=1S/C16H13FO4/c1-20-16(19)15(18)13-8-7-12(9-14(13)17)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyKOTYVSIPNWXBHA-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.76
Rot. Bonds5

About methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate

methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate (PubChem CID 170640428) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
PubChem CID170640428
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Namemethyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(OCc2ccccc2)cc1F
InChIInChI=1S/C16H13FO4/c1-20-16(19)15(18)13-8-7-12(9-14(13)17)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyKOTYVSIPNWXBHA-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-2-(7-phenylmethoxynaphthalen-1-yl)acetate
CID 67636313
1-adamantyl-(2-fluoro-4-phenylmethoxyphenyl)methanone
CID 67219242
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
(4-phenylmethoxyphenyl) 4-chloro-2-fluorobenzoate
CID 18204640
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate (CID 170640428) is methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate is COC(=O)C(=O)c1ccc(OCc2ccccc2)cc1F.
What is the InChIKey of methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate?
The InChIKey is KOTYVSIPNWXBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-20-16(19)15(18)13-8-7-12(9-14(13)17)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate?
methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate has a molecular weight of 288.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 170640428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).