2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one

C17H21NO4 — CID 82156042

IUPAC2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(CC)Oc2c(OCCC)cc(CO)cc21
InChIInChI=1S/C17H21NO4/c1-4-7-18-13-9-12(11-19)10-15(21-8-5-2)16(13)22-14(6-3)17(18)20/h1,9-10,14,19H,5-8,11H2,2-3H3
InChIKeyWQROCTVNQDGEMG-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.10
Rot. Bonds6

About 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one

2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 82156042) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID82156042
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(CC)Oc2c(OCCC)cc(CO)cc21
InChIInChI=1S/C17H21NO4/c1-4-7-18-13-9-12(11-19)10-15(21-8-5-2)16(13)22-14(6-3)17(18)20/h1,9-10,14,19H,5-8,11H2,2-3H3
InChIKeyWQROCTVNQDGEMG-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-6-(hydroxymethyl)-2-methyl-8-propoxy-1,4-benzoxazin-3-one
CID 82156022
2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
CID 82155714
6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82155753
3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155876
2-methyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156013
6-(hydroxymethyl)-4-(2-methylprop-2-enyl)-8-propoxy-1,4-benzoxazin-3-one
CID 82155998
4-ethyl-6-(hydroxymethyl)-2-methyl-8-phenylmethoxy-1,4-benzoxazin-3-one
CID 82156068
methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
CID 94762694
2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156032
2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156064
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629
2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid
CID 82155985

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 82156042) is 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(CC)Oc2c(OCCC)cc(CO)cc21.
What is the InChIKey of 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is WQROCTVNQDGEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-7-18-13-9-12(11-19)10-15(21-8-5-2)16(13)22-14(6-3)17(18)20/h1,9-10,14,19H,5-8,11H2,2-3H3.
What are the key properties of 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one?
2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 303.36 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82156042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).