8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane

C24H33NO5 — CID 160630942

IUPAC8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane
SMILESC.CCOc1ccc(CC(C)(C)CC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIInChI=1S/C23H29NO5.CH4/c1-4-28-17-7-5-15(6-8-17)13-23(2,3)10-9-20(26)18-11-16(25)12-19-22(18)29-14-21(27)24-19;/h5-8,11-12,20,25-26H,4,9-10,13-14H2,1-3H3,(H,24,27);1H4/t20-;/m0./s1
InChIKeyRHXLXWYHQVEXMV-BDQAORGHSA-N
MW415.53 g/mol
LogP4.84
Rot. Bonds8

About 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane

8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane (PubChem CID 160630942) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane.

Molecular Properties

Compound Name8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane
PubChem CID160630942
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane
SMILESC.CCOc1ccc(CC(C)(C)CC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIInChI=1S/C23H29NO5.CH4/c1-4-28-17-7-5-15(6-8-17)13-23(2,3)10-9-20(26)18-11-16(25)12-19-22(18)29-14-21(27)24-19;/h5-8,11-12,20,25-26H,4,9-10,13-14H2,1-3H3,(H,24,27);1H4/t20-;/m0./s1
InChIKeyRHXLXWYHQVEXMV-BDQAORGHSA-N
XLogP4.84
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane?
The IUPAC name of 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane (CID 160630942) is 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane.
What is the SMILES notation for 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane?
The canonical SMILES for 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane is C.CCOc1ccc(CC(C)(C)CC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.
What is the InChIKey of 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane?
The InChIKey is RHXLXWYHQVEXMV-BDQAORGHSA-N. The full InChI is InChI=1S/C23H29NO5.CH4/c1-4-28-17-7-5-15(6-8-17)13-23(2,3)10-9-20(26)18-11-16(25)12-19-22(18)29-14-21(27)24-19;/h5-8,11-12,20,25-26H,4,9-10,13-14H2,1-3H3,(H,24,27);1H4/t20-;/m0./s1.
What are the key properties of 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane?
8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane has a molecular weight of 415.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane is sourced from PubChem (CID 160630942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).