ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate

C18H17FO4 — CID 91864113

IUPACethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
SMILESCCOC(=O)c1c(C(C)=O)ccc(OCc2ccccc2)c1F
InChIInChI=1S/C18H17FO4/c1-3-22-18(21)16-14(12(2)20)9-10-15(17(16)19)23-11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyVWFUCRZFXVKBEA-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.78
Rot. Bonds6

About ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate

ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate (PubChem CID 91864113) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
PubChem CID91864113
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Nameethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
SMILESCCOC(=O)c1c(C(C)=O)ccc(OCc2ccccc2)c1F
InChIInChI=1S/C18H17FO4/c1-3-22-18(21)16-14(12(2)20)9-10-15(17(16)19)23-11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyVWFUCRZFXVKBEA-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
2-fluoro-6-methyl-3-phenylmethoxybenzoic acid
CID 67053712
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
2,3-difluoro-1-methyl-4-phenylmethoxybenzene
CID 57470603
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 82312048
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
2-(3-fluoro-2-methyl-4-phenylmethoxyphenyl)acetic acid
CID 166161146

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate?
The IUPAC name of ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate (CID 91864113) is ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate.
What is the SMILES notation for ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate?
The canonical SMILES for ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate is CCOC(=O)c1c(C(C)=O)ccc(OCc2ccccc2)c1F.
What is the InChIKey of ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate?
The InChIKey is VWFUCRZFXVKBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-3-22-18(21)16-14(12(2)20)9-10-15(17(16)19)23-11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate?
ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate has a molecular weight of 316.33 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate is sourced from PubChem (CID 91864113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).