[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate

C23H25NO4 — CID 7193712

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cc2ccccc2o1
InChIInChI=1S/C23H25NO4/c1-14(2)17-9-7-10-18(15(3)4)22(17)24-21(25)13-27-23(26)20-12-16-8-5-6-11-19(16)28-20/h5-12,14-15H,13H2,1-4H3,(H,24,25)
InChIKeyBWIYYRDHDGNCHP-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.48
Rot. Bonds6

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 7193712) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID7193712
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cc2ccccc2o1
InChIInChI=1S/C23H25NO4/c1-14(2)17-9-7-10-18(15(3)4)22(17)24-21(25)13-27-23(26)20-12-16-8-5-6-11-19(16)28-20/h5-12,14-15H,13H2,1-4H3,(H,24,25)
InChIKeyBWIYYRDHDGNCHP-UHFFFAOYSA-N
XLogP5.48
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194054
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-benzofuran-2-carboxylate
CID 7193975
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573841
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2689588
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193993
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624847
[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821336
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284197
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194046
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate
CID 16502963

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 7193712) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cc2ccccc2o1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is BWIYYRDHDGNCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-14(2)17-9-7-10-18(15(3)4)22(17)24-21(25)13-27-23(26)20-12-16-8-5-6-11-19(16)28-20/h5-12,14-15H,13H2,1-4H3,(H,24,25).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7193712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).