(3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate

C18H18FNO4 — CID 87019980

IUPAC(3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
SMILESCN(C)C(=O)COc1cccc(C(=O)OCc2cccc(F)c2)c1
InChIInChI=1S/C18H18FNO4/c1-20(2)17(21)12-23-16-8-4-6-14(10-16)18(22)24-11-13-5-3-7-15(19)9-13/h3-10H,11-12H2,1-2H3
InChIKeyMSLPXFTWDYWQCP-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.65
Rot. Bonds6

About (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate

(3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate (PubChem CID 87019980) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
PubChem CID87019980
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
SMILESCN(C)C(=O)COc1cccc(C(=O)OCc2cccc(F)c2)c1
InChIInChI=1S/C18H18FNO4/c1-20(2)17(21)12-23-16-8-4-6-14(10-16)18(22)24-11-13-5-3-7-15(19)9-13/h3-10H,11-12H2,1-2H3
InChIKeyMSLPXFTWDYWQCP-UHFFFAOYSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylpyrazol-4-yl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 51088807
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
(3-fluorophenyl)methyl 1,3-benzothiazole-6-carboxylate
CID 18080757
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
N-benzyl-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755450
2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111877615
(3-fluorophenyl)methyl 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538887
(3-fluorophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2304267
2-(3-fluorophenoxy)-N-methyl-N-phenylacetamide
CID 78762284
ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate
CID 82057348
3-[2-(dimethylamino)-2-oxoethoxy]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 87002102

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The IUPAC name of (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate (CID 87019980) is (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate is CN(C)C(=O)COc1cccc(C(=O)OCc2cccc(F)c2)c1.
What is the InChIKey of (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The InChIKey is MSLPXFTWDYWQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-20(2)17(21)12-23-16-8-4-6-14(10-16)18(22)24-11-13-5-3-7-15(19)9-13/h3-10H,11-12H2,1-2H3.
What are the key properties of (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
(3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate has a molecular weight of 331.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 3-[2-(dimethylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 87019980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).