butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane

C24H31NO4 — CID 91360319

IUPACbutan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane
SMILESCC.CCC(C)=O.Cc1ccc(Cn2c(=O)oc(=O)c3cc(C)c(C)cc32)cc1
InChIInChI=1S/C18H17NO3.C4H8O.C2H6/c1-11-4-6-14(7-5-11)10-19-16-9-13(3)12(2)8-15(16)17(20)22-18(19)21;1-3-4(2)5;1-2/h4-9H,10H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyRTEITEYSSJZINJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.94
Rot. Bonds3

About butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane

butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane (PubChem CID 91360319) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane.

Molecular Properties

Compound Namebutan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane
PubChem CID91360319
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namebutan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane
SMILESCC.CCC(C)=O.Cc1ccc(Cn2c(=O)oc(=O)c3cc(C)c(C)cc32)cc1
InChIInChI=1S/C18H17NO3.C4H8O.C2H6/c1-11-4-6-14(7-5-11)10-19-16-9-13(3)12(2)8-15(16)17(20)22-18(19)21;1-3-4(2)5;1-2/h4-9H,10H2,1-3H3;3H2,1-2H3;1-2H3
InChIKeyRTEITEYSSJZINJ-UHFFFAOYSA-N
XLogP4.94
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane?
The IUPAC name of butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane (CID 91360319) is butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane.
What is the SMILES notation for butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane?
The canonical SMILES for butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane is CC.CCC(C)=O.Cc1ccc(Cn2c(=O)oc(=O)c3cc(C)c(C)cc32)cc1.
What is the InChIKey of butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane?
The InChIKey is RTEITEYSSJZINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C4H8O.C2H6/c1-11-4-6-14(7-5-11)10-19-16-9-13(3)12(2)8-15(16)17(20)22-18(19)21;1-3-4(2)5;1-2/h4-9H,10H2,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane?
butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane has a molecular weight of 397.52 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;6,7-dimethyl-1-[(4-methylphenyl)methyl]-3,1-benzoxazine-2,4-dione;ethane is sourced from PubChem (CID 91360319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).