1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane

C20H21NO4 — CID 144689456

IUPAC1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane
SMILESCC.COc1ccccc1C(=O)CCC(=O)c1ccc2ocnc2c1
InChIInChI=1S/C18H15NO4.C2H6/c1-22-17-5-3-2-4-13(17)16(21)8-7-15(20)12-6-9-18-14(10-12)19-11-23-18;1-2/h2-6,9-11H,7-8H2,1H3;1-2H3
InChIKeyZDCSKWOTVBIABM-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.71
Rot. Bonds6

About 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane

1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane (PubChem CID 144689456) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane.

Molecular Properties

Compound Name1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane
PubChem CID144689456
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane
SMILESCC.COc1ccccc1C(=O)CCC(=O)c1ccc2ocnc2c1
InChIInChI=1S/C18H15NO4.C2H6/c1-22-17-5-3-2-4-13(17)16(21)8-7-15(20)12-6-9-18-14(10-12)19-11-23-18;1-2/h2-6,9-11H,7-8H2,1H3;1-2H3
InChIKeyZDCSKWOTVBIABM-UHFFFAOYSA-N
XLogP4.71
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzoxazol-5-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 90363778
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione
CID 90363785
1-(1,3-benzoxazol-5-yl)propan-1-one
CID 119084710
1-(1,3-benzoxazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363784
1,3-benzoxazole;1,2-dimethoxybenzene
CID 142933115
N-(3-methoxyphenyl)-1,3-benzoxazole-5-carboxamide
CID 110388202
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
N-[2-(1,3-benzoxazol-5-yl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 110707409
3-(2-methoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94688299
1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90363445
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23802598

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane?
The IUPAC name of 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane (CID 144689456) is 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane.
What is the SMILES notation for 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane?
The canonical SMILES for 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane is CC.COc1ccccc1C(=O)CCC(=O)c1ccc2ocnc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane?
The InChIKey is ZDCSKWOTVBIABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4.C2H6/c1-22-17-5-3-2-4-13(17)16(21)8-7-15(20)12-6-9-18-14(10-12)19-11-23-18;1-2/h2-6,9-11H,7-8H2,1H3;1-2H3.
What are the key properties of 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane?
1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane has a molecular weight of 339.39 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane is sourced from PubChem (CID 144689456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).