(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole

C21H24N2O3 — CID 44512401

IUPAC(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole
SMILESCOc1ccc2c(c1)nc1n2C[C@@H](COc2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)14-5-7-15(8-6-14)25-13-17-12-23-19-10-9-16(24-4)11-18(19)22-20(23)26-17/h5-11,17H,12-13H2,1-4H3/t17-/m0/s1
InChIKeyNFBNFLZKPSVITB-KRWDZBQOSA-N
MW352.43 g/mol
LogP4.18
Rot. Bonds4

About (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole

(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole (PubChem CID 44512401) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole
PubChem CID44512401
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole
SMILESCOc1ccc2c(c1)nc1n2C[C@@H](COc2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)14-5-7-15(8-6-14)25-13-17-12-23-19-10-9-16(24-4)11-18(19)22-20(23)26-17/h5-11,17H,12-13H2,1-4H3/t17-/m0/s1
InChIKeyNFBNFLZKPSVITB-KRWDZBQOSA-N
XLogP4.18
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole?
The IUPAC name of (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole (CID 44512401) is (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole?
The canonical SMILES for (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole is COc1ccc2c(c1)nc1n2C[C@@H](COc2ccc(C(C)(C)C)cc2)O1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole?
The InChIKey is NFBNFLZKPSVITB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,3)14-5-7-15(8-6-14)25-13-17-12-23-19-10-9-16(24-4)11-18(19)22-20(23)26-17/h5-11,17H,12-13H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole?
(2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole has a molecular weight of 352.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenoxy)methyl]-6-methoxy-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole is sourced from PubChem (CID 44512401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).