4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one

C16H21NO5 — CID 3040333

IUPAC4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCc1cc(OC)c2c(c1)N(CC(O)CO)C(=O)C(C)O2
InChIInChI=1S/C16H21NO5/c1-4-5-11-6-13-15(14(7-11)21-3)22-10(2)16(20)17(13)8-12(19)9-18/h4,6-7,10,12,18-19H,1,5,8-9H2,2-3H3
InChIKeyZSHDQEWJQHCKKL-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.89
Rot. Bonds6

About 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one

4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 3040333) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID3040333
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCc1cc(OC)c2c(c1)N(CC(O)CO)C(=O)C(C)O2
InChIInChI=1S/C16H21NO5/c1-4-5-11-6-13-15(14(7-11)21-3)22-10(2)16(20)17(13)8-12(19)9-18/h4,6-7,10,12,18-19H,1,5,8-9H2,2-3H3
InChIKeyZSHDQEWJQHCKKL-UHFFFAOYSA-N
XLogP0.89
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one (CID 3040333) is 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one is C=CCc1cc(OC)c2c(c1)N(CC(O)CO)C(=O)C(C)O2.
What is the InChIKey of 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is ZSHDQEWJQHCKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-5-11-6-13-15(14(7-11)21-3)22-10(2)16(20)17(13)8-12(19)9-18/h4,6-7,10,12,18-19H,1,5,8-9H2,2-3H3.
What are the key properties of 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one?
4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 307.35 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropyl)-8-methoxy-2-methyl-6-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3040333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).