(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate

C18H18FNO5 — CID 47069815

IUPAC(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate
SMILESCOc1cccc(COC(=O)c2ccc(F)c(NC(C)=O)c2)c1OC
InChIInChI=1S/C18H18FNO5/c1-11(21)20-15-9-12(7-8-14(15)19)18(22)25-10-13-5-4-6-16(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyDQNKNOZAMVHSLW-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.16
Rot. Bonds6

About (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate

(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate (PubChem CID 47069815) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate
PubChem CID47069815
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate
SMILESCOc1cccc(COC(=O)c2ccc(F)c(NC(C)=O)c2)c1OC
InChIInChI=1S/C18H18FNO5/c1-11(21)20-15-9-12(7-8-14(15)19)18(22)25-10-13-5-4-6-16(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyDQNKNOZAMVHSLW-UHFFFAOYSA-N
XLogP3.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dimethoxyphenyl)methyl 3-phenoxybenzoate
CID 7921133
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate
CID 104794363
1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate
CID 75518259
(2,3-difluorophenyl)methyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 55441962
1-[4-fluoro-3-[(2-methoxyphenyl)methylamino]phenyl]ethanone
CID 82535518
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-chlorobenzoate
CID 104794399
(2-fluorophenyl)methyl 4-acetamido-5-chloro-2-methoxybenzoate
CID 163338539
2-butoxyethyl 3-acetamido-4-fluorobenzoate
CID 52736601
3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate
CID 60564285
N-[2-fluoro-5-[(2-hydroxy-3-methoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 56801848
naphthalen-1-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 7906497
(2,3-difluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475074

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate?
The IUPAC name of (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate (CID 47069815) is (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate.
What is the SMILES notation for (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate?
The canonical SMILES for (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate is COc1cccc(COC(=O)c2ccc(F)c(NC(C)=O)c2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate?
The InChIKey is DQNKNOZAMVHSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-11(21)20-15-9-12(7-8-14(15)19)18(22)25-10-13-5-4-6-16(23-2)17(13)24-3/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate?
(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate has a molecular weight of 347.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate is sourced from PubChem (CID 47069815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).