[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H17F2NO5 — CID 18091742

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)oc2ccccc12
InChIInChI=1S/C20H17F2NO5/c1-11(19(24)23-17-14(21)7-5-8-15(17)22)27-20(25)18-13(10-26-2)12-6-3-4-9-16(12)28-18/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyBXMVMCIKTCTFGR-UHFFFAOYSA-N
MW389.35 g/mol
LogP4.04
Rot. Bonds6

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 18091742) has the molecular formula C20H17F2NO5 and a molecular weight of 389.35 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID18091742
Molecular FormulaC20H17F2NO5
Molecular Weight389.35 g/mol
Exact Mass389.11
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)oc2ccccc12
InChIInChI=1S/C20H17F2NO5/c1-11(19(24)23-17-14(21)7-5-8-15(17)22)27-20(25)18-13(10-26-2)12-6-3-4-9-16(12)28-18/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyBXMVMCIKTCTFGR-UHFFFAOYSA-N
XLogP4.04
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955145
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551286
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955163
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551442
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550710
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551445
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955060
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091738
[(2S)-1-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550718

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 18091742) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)oc2ccccc12.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is BXMVMCIKTCTFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO5/c1-11(19(24)23-17-14(21)7-5-8-15(17)22)27-20(25)18-13(10-26-2)12-6-3-4-9-16(12)28-18/h3-9,11H,10H2,1-2H3,(H,23,24).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 389.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18091742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).