methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

C17H23NO5 — CID 58376064

IUPACmethyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOCCCCN1C(=O)C(C)(C)Oc2ccc(C(=O)OC)cc21
InChIInChI=1S/C17H23NO5/c1-17(2)16(20)18(9-5-6-10-21-3)13-11-12(15(19)22-4)7-8-14(13)23-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyUPCCDXCBDHJTNX-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.40
Rot. Bonds6

About methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 58376064) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID58376064
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOCCCCN1C(=O)C(C)(C)Oc2ccc(C(=O)OC)cc21
InChIInChI=1S/C17H23NO5/c1-17(2)16(20)18(9-5-6-10-21-3)13-11-12(15(19)22-4)7-8-14(13)23-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyUPCCDXCBDHJTNX-UHFFFAOYSA-N
XLogP2.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (CID 58376064) is methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is COCCCCN1C(=O)C(C)(C)Oc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is UPCCDXCBDHJTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2)16(20)18(9-5-6-10-21-3)13-11-12(15(19)22-4)7-8-14(13)23-17/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 58376064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).