ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate

C20H23F2NO4 — CID 67395238

IUPACethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)cc(NC(=O)c2cc(C(C)C)c(C(C)C)o2)cc1F
InChIInChI=1S/C20H23F2NO4/c1-6-26-20(25)17-14(21)7-12(8-15(17)22)23-19(24)16-9-13(10(2)3)18(27-16)11(4)5/h7-11H,6H2,1-5H3,(H,23,24)
InChIKeyQCWVHPDEDJFTDH-UHFFFAOYSA-N
MW379.40 g/mol
LogP5.23
Rot. Bonds6

About ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate

ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate (PubChem CID 67395238) has the molecular formula C20H23F2NO4 and a molecular weight of 379.40 g/mol. Its IUPAC name is ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate
PubChem CID67395238
Molecular FormulaC20H23F2NO4
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Nameethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate
SMILESCCOC(=O)c1c(F)cc(NC(=O)c2cc(C(C)C)c(C(C)C)o2)cc1F
InChIInChI=1S/C20H23F2NO4/c1-6-26-20(25)17-14(21)7-12(8-15(17)22)23-19(24)16-9-13(10(2)3)18(27-16)11(4)5/h7-11H,6H2,1-5H3,(H,23,24)
InChIKeyQCWVHPDEDJFTDH-UHFFFAOYSA-N
XLogP5.23
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate?
The IUPAC name of ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate (CID 67395238) is ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate.
What is the SMILES notation for ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate?
The canonical SMILES for ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate is CCOC(=O)c1c(F)cc(NC(=O)c2cc(C(C)C)c(C(C)C)o2)cc1F.
What is the InChIKey of ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate?
The InChIKey is QCWVHPDEDJFTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO4/c1-6-26-20(25)17-14(21)7-12(8-15(17)22)23-19(24)16-9-13(10(2)3)18(27-16)11(4)5/h7-11H,6H2,1-5H3,(H,23,24).
What are the key properties of ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate?
ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate has a molecular weight of 379.40 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoate is sourced from PubChem (CID 67395238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).