[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C19H25NO5 — CID 3557005

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C19H25NO5/c1-12(2)14-6-5-7-15(13(3)4)18(14)20-17(21)11-25-19(22)16-10-23-8-9-24-16/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,20,21)
InChIKeyCBSHKIJBPGSLGI-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.30
Rot. Bonds6

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 3557005) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID3557005
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C19H25NO5/c1-12(2)14-6-5-7-15(13(3)4)18(14)20-17(21)11-25-19(22)16-10-23-8-9-24-16/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,20,21)
InChIKeyCBSHKIJBPGSLGI-UHFFFAOYSA-N
XLogP3.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 3557005) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is CBSHKIJBPGSLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12(2)14-6-5-7-15(13(3)4)18(14)20-17(21)11-25-19(22)16-10-23-8-9-24-16/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,20,21).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 3557005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).