methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

C18H23F2NO5 — CID 58375816

IUPACmethyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(C(F)F)c(C(=O)OC)cc21
InChIInChI=1S/C18H23F2NO5/c1-18(2)17(23)21(7-5-6-8-24-3)13-9-12(16(22)25-4)11(15(19)20)10-14(13)26-18/h9-10,15H,5-8H2,1-4H3
InChIKeyJHAQNFPFUVCAIO-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.34
Rot. Bonds7

About methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 58375816) has the molecular formula C18H23F2NO5 and a molecular weight of 371.38 g/mol. Its IUPAC name is methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID58375816
Molecular FormulaC18H23F2NO5
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Namemethyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(C(F)F)c(C(=O)OC)cc21
InChIInChI=1S/C18H23F2NO5/c1-18(2)17(23)21(7-5-6-8-24-3)13-9-12(16(22)25-4)11(15(19)20)10-14(13)26-18/h9-10,15H,5-8H2,1-4H3
InChIKeyJHAQNFPFUVCAIO-UHFFFAOYSA-N
XLogP3.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.34
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 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate (CID 58375816) is methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is COCCCCN1C(=O)C(C)(C)Oc2cc(C(F)F)c(C(=O)OC)cc21.
What is the InChIKey of methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is JHAQNFPFUVCAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO5/c1-18(2)17(23)21(7-5-6-8-24-3)13-9-12(16(22)25-4)11(15(19)20)10-14(13)26-18/h9-10,15H,5-8H2,1-4H3.
What are the key properties of methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 371.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 58375816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).