butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one

C44H51N3O7 — CID 158370966

IUPACbutan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCCN1C(=O)c2ccccc2C1=O.CCC(C)c1ccccc1.CCn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C19H24N2O6.C15H13NO.C10H14/c1-4-19(2,3)17(24)26-11-9-20-18(25)27-12-10-21-15(22)13-7-5-6-8-14(13)16(21)23;1-2-16-13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16;1-3-9(2)10-7-5-4-6-8-10/h5-8H,4,9-12H2,1-3H3,(H,20,25);3-10H,2H2,1H3;4-9H,3H2,1-2H3
InChIKeyGUPKMOAOFSQMGE-UHFFFAOYSA-N
MW733.91 g/mol
LogP8.36
Rot. Bonds11

About butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one

butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one (PubChem CID 158370966) has the molecular formula C44H51N3O7 and a molecular weight of 733.91 g/mol. Its IUPAC name is butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one.

Molecular Properties

Compound Namebutan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one
PubChem CID158370966
Molecular FormulaC44H51N3O7
Molecular Weight733.91 g/mol
Exact Mass733.37
IUPAC Namebutan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one
SMILESCCC(C)(C)C(=O)OCCNC(=O)OCCN1C(=O)c2ccccc2C1=O.CCC(C)c1ccccc1.CCn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C19H24N2O6.C15H13NO.C10H14/c1-4-19(2,3)17(24)26-11-9-20-18(25)27-12-10-21-15(22)13-7-5-6-8-14(13)16(21)23;1-2-16-13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16;1-3-9(2)10-7-5-4-6-8-10/h5-8H,4,9-12H2,1-3H3,(H,20,25);3-10H,2H2,1H3;4-9H,3H2,1-2H3
InChIKeyGUPKMOAOFSQMGE-UHFFFAOYSA-N
XLogP8.36
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.91
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one?
The IUPAC name of butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one (CID 158370966) is butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one.
What is the SMILES notation for butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one?
The canonical SMILES for butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one is CCC(C)(C)C(=O)OCCNC(=O)OCCN1C(=O)c2ccccc2C1=O.CCC(C)c1ccccc1.CCn1c2ccccc2c(=O)c2ccccc21.
What is the InChIKey of butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one?
The InChIKey is GUPKMOAOFSQMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6.C15H13NO.C10H14/c1-4-19(2,3)17(24)26-11-9-20-18(25)27-12-10-21-15(22)13-7-5-6-8-14(13)16(21)23;1-2-16-13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16;1-3-9(2)10-7-5-4-6-8-10/h5-8H,4,9-12H2,1-3H3,(H,20,25);3-10H,2H2,1H3;4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one?
butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one has a molecular weight of 733.91 g/mol, XLogP of 8.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2-[2-(1,3-dioxoisoindol-2-yl)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate;10-ethylacridin-9-one is sourced from PubChem (CID 158370966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).