(2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate

C19H21FO4 — CID 60541598

IUPAC(2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate
SMILESCOc1ccc(OC)c(COC(=O)CC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C19H21FO4/c1-13(14-4-6-16(20)7-5-14)10-19(21)24-12-15-11-17(22-2)8-9-18(15)23-3/h4-9,11,13H,10,12H2,1-3H3
InChIKeyIQIHRALBNVIUMM-UHFFFAOYSA-N
MW332.37 g/mol
LogP4.08
Rot. Bonds7

About (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate

(2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate (PubChem CID 60541598) has the molecular formula C19H21FO4 and a molecular weight of 332.37 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate
PubChem CID60541598
Molecular FormulaC19H21FO4
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name(2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate
SMILESCOc1ccc(OC)c(COC(=O)CC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C19H21FO4/c1-13(14-4-6-16(20)7-5-14)10-19(21)24-12-15-11-17(22-2)8-9-18(15)23-3/h4-9,11,13H,10,12H2,1-3H3
InChIKeyIQIHRALBNVIUMM-UHFFFAOYSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807640
N'-[2-(2,5-dimethoxyphenyl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 78822007
(5-fluoro-2-methoxyphenyl)methyl 3-aminopropanoate
CID 94260078
(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 10933987
(5-fluoro-2-methoxyphenyl)methyl 2-phenylacetate
CID 55319464
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116612828
bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate
CID 9010730
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541514
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
(2,5-dimethoxyphenyl)methyl 3-(2-oxo-1-pyridinyl)propanoate
CID 86979532
N-[1-(2,4-difluorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806064

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate?
The IUPAC name of (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate (CID 60541598) is (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate is COc1ccc(OC)c(COC(=O)CC(C)c2ccc(F)cc2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate?
The InChIKey is IQIHRALBNVIUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO4/c1-13(14-4-6-16(20)7-5-14)10-19(21)24-12-15-11-17(22-2)8-9-18(15)23-3/h4-9,11,13H,10,12H2,1-3H3.
What are the key properties of (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate?
(2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate has a molecular weight of 332.37 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl 3-(4-fluorophenyl)butanoate is sourced from PubChem (CID 60541598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).