methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

C18H25NO4 — CID 10615590

IUPACmethyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCCCCCCN1C(=O)C(C)(C)Oc2ccc(C(=O)OC)cc21
InChIInChI=1S/C18H25NO4/c1-5-6-7-8-11-19-14-12-13(16(20)22-4)9-10-15(14)23-18(2,3)17(19)21/h9-10,12H,5-8,11H2,1-4H3
InChIKeyBELNEQZIGXDOBF-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.56
Rot. Bonds6

About methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 10615590) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID10615590
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCCCCCCN1C(=O)C(C)(C)Oc2ccc(C(=O)OC)cc21
InChIInChI=1S/C18H25NO4/c1-5-6-7-8-11-19-14-12-13(16(20)22-4)9-10-15(14)23-18(2,3)17(19)21/h9-10,12H,5-8,11H2,1-4H3
InChIKeyBELNEQZIGXDOBF-UHFFFAOYSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane
CID 143729554
2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-butylacetamide
CID 28816413
6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425
methyl 4-(4-amino-4-oxobutyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 70837130
N-butyl-2-(6-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 93211790
ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 28816383
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888
ethane;methyl 4-[3-(2-ethyl-1,3-dioxolan-2-yl)propyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 143821071

Frequently Asked Questions

What is the IUPAC name of methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (CID 10615590) is methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is CCCCCCN1C(=O)C(C)(C)Oc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is BELNEQZIGXDOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-6-7-8-11-19-14-12-13(16(20)22-4)9-10-15(14)23-18(2,3)17(19)21/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 10615590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).