methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate

C18H19F3N2O4 — CID 58376754

IUPACmethyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCCCC#N
InChIInChI=1S/C18H19F3N2O4/c1-17(2)16(25)23(8-6-4-5-7-22)13-9-11(15(24)26-3)12(18(19,20)21)10-14(13)27-17/h9-10H,4-6,8H2,1-3H3
InChIKeyBGOIVMNMVHGWRB-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.69
Rot. Bonds5

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

methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate (PubChem CID 58376754) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate
PubChem CID58376754
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Namemethyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCCCC#N
InChIInChI=1S/C18H19F3N2O4/c1-17(2)16(25)23(8-6-4-5-7-22)13-9-11(15(24)26-3)12(18(19,20)21)10-14(13)27-17/h9-10H,4-6,8H2,1-3H3
InChIKeyBGOIVMNMVHGWRB-UHFFFAOYSA-N
XLogP3.69
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.69
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-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate (CID 58376754) is methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCCCC#N.
What is the InChIKey of methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate?
The InChIKey is BGOIVMNMVHGWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-17(2)16(25)23(8-6-4-5-7-22)13-9-11(15(24)26-3)12(18(19,20)21)10-14(13)27-17/h9-10H,4-6,8H2,1-3H3.
What are the key properties of methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate?
methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 58376754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).