2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid

C20H17FO8 — CID 70181844

IUPAC2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid
SMILESCOC=C(Oc1ccc(F)c(COC(=O)c2ccccc2)c1C(=O)O)C(=O)OC
InChIInChI=1S/C20H17FO8/c1-26-11-16(20(25)27-2)29-15-9-8-14(21)13(17(15)18(22)23)10-28-19(24)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyFBRUTPXACYBWRK-UHFFFAOYSA-N
MW404.35 g/mol
LogP2.92
Rot. Bonds8

About 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid

2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid (PubChem CID 70181844) has the molecular formula C20H17FO8 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid
PubChem CID70181844
Molecular FormulaC20H17FO8
Molecular Weight404.35 g/mol
Exact Mass404.09
IUPAC Name2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid
SMILESCOC=C(Oc1ccc(F)c(COC(=O)c2ccccc2)c1C(=O)O)C(=O)OC
InChIInChI=1S/C20H17FO8/c1-26-11-16(20(25)27-2)29-15-9-8-14(21)13(17(15)18(22)23)10-28-19(24)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyFBRUTPXACYBWRK-UHFFFAOYSA-N
XLogP2.92
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluoro-2-(phenylsulfanylmethyl)benzoic acid
CID 70182125
phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70194027
2-[(3-chlorophenyl)methoxy]-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
CID 70182156
2-(benzenesulfinyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxybenzoic acid
CID 70181836
tert-butyl 2-(acetyloxymethyl)-3-chloro-6-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70182506
tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate
CID 70182211
methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
CID 57021019
(2-hydroxy-6-methoxyphenyl)methyl benzoate
CID 127260385
methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
CID 70194043
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70193231
methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
CID 163608092
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid?
The IUPAC name of 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid (CID 70181844) is 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid.
What is the SMILES notation for 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid?
The canonical SMILES for 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid is COC=C(Oc1ccc(F)c(COC(=O)c2ccccc2)c1C(=O)O)C(=O)OC.
What is the InChIKey of 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid?
The InChIKey is FBRUTPXACYBWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO8/c1-26-11-16(20(25)27-2)29-15-9-8-14(21)13(17(15)18(22)23)10-28-19(24)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid?
2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid has a molecular weight of 404.35 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzoyloxymethyl)-6-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-3-fluorobenzoic acid is sourced from PubChem (CID 70181844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).