[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H17F2NO6 — CID 7550840

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)oc2ccccc12
InChIInChI=1S/C20H17F2NO6/c1-26-10-15-14-4-2-3-5-16(14)29-18(15)19(25)27-11-17(24)23-12-6-8-13(9-7-12)28-20(21)22/h2-9,20H,10-11H2,1H3,(H,23,24)
InChIKeyPFPXZKLXUFNWDV-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.98
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7550840) has the molecular formula C20H17F2NO6 and a molecular weight of 405.35 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7550840
Molecular FormulaC20H17F2NO6
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)oc2ccccc12
InChIInChI=1S/C20H17F2NO6/c1-26-10-15-14-4-2-3-5-16(14)29-18(15)19(25)27-11-17(24)23-12-6-8-13(9-7-12)28-20(21)22/h2-9,20H,10-11H2,1H3,(H,23,24)
InChIKeyPFPXZKLXUFNWDV-UHFFFAOYSA-N
XLogP3.98
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7550840) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)oc2ccccc12.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is PFPXZKLXUFNWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO6/c1-26-10-15-14-4-2-3-5-16(14)29-18(15)19(25)27-11-17(24)23-12-6-8-13(9-7-12)28-20(21)22/h2-9,20H,10-11H2,1H3,(H,23,24).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 405.35 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7550840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).