tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate

C30H35NO4 — CID 90754724

IUPACtert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCc2ccccc2)cc1Nc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C30H35NO4/c1-30(2,3)35-29(32)26-19-14-23(13-12-22-9-5-4-6-10-22)21-27(26)31-24-15-17-25(18-16-24)34-28-11-7-8-20-33-28/h4-6,9-10,14-19,21,28,31H,7-8,11-13,20H2,1-3H3
InChIKeyXUKBTKGTAGDEFP-UHFFFAOYSA-N
MW473.61 g/mol
LogP7.08
Rot. Bonds8

About tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate

tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate (PubChem CID 90754724) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate
PubChem CID90754724
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Nametert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCc2ccccc2)cc1Nc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C30H35NO4/c1-30(2,3)35-29(32)26-19-14-23(13-12-22-9-5-4-6-10-22)21-27(26)31-24-15-17-25(18-16-24)34-28-11-7-8-20-33-28/h4-6,9-10,14-19,21,28,31H,7-8,11-13,20H2,1-3H3
InChIKeyXUKBTKGTAGDEFP-UHFFFAOYSA-N
XLogP7.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate?
The IUPAC name of tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate (CID 90754724) is tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate.
What is the SMILES notation for tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate?
The canonical SMILES for tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate is CC(C)(C)OC(=O)c1ccc(CCc2ccccc2)cc1Nc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate?
The InChIKey is XUKBTKGTAGDEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-30(2,3)35-29(32)26-19-14-23(13-12-22-9-5-4-6-10-22)21-27(26)31-24-15-17-25(18-16-24)34-28-11-7-8-20-33-28/h4-6,9-10,14-19,21,28,31H,7-8,11-13,20H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate?
tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate has a molecular weight of 473.61 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(oxan-2-yloxy)anilino]-4-(2-phenylethyl)benzoate is sourced from PubChem (CID 90754724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).