6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one

C24H29NO3 — CID 126655784

IUPAC6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(COCc3ccccc3)nc2c1
InChIInChI=1S/C24H29NO3/c1-23(2,3)17-12-18(24(4,5)6)21-19(13-17)25-20(22(26)28-21)15-27-14-16-10-8-7-9-11-16/h7-13H,14-15H2,1-6H3
InChIKeyBKHSOQYNYCRXJA-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.50
Rot. Bonds4

About 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one

6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one (PubChem CID 126655784) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one
PubChem CID126655784
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(COCc3ccccc3)nc2c1
InChIInChI=1S/C24H29NO3/c1-23(2,3)17-12-18(24(4,5)6)21-19(13-17)25-20(22(26)28-21)15-27-14-16-10-8-7-9-11-16/h7-13H,14-15H2,1-6H3
InChIKeyBKHSOQYNYCRXJA-UHFFFAOYSA-N
XLogP5.50
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one?
The IUPAC name of 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one (CID 126655784) is 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one.
What is the SMILES notation for 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one?
The canonical SMILES for 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one is CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(COCc3ccccc3)nc2c1.
What is the InChIKey of 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one?
The InChIKey is BKHSOQYNYCRXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-23(2,3)17-12-18(24(4,5)6)21-19(13-17)25-20(22(26)28-21)15-27-14-16-10-8-7-9-11-16/h7-13H,14-15H2,1-6H3.
What are the key properties of 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one?
6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one has a molecular weight of 379.50 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one is sourced from PubChem (CID 126655784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).