ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C18H13ClF3NO5 — CID 19008596

IUPACethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2NC1=O
InChIInChI=1S/C18H13ClF3NO5/c1-2-26-17(25)15-16(24)23-12-5-4-10(8-14(12)28-15)27-13-6-3-9(7-11(13)19)18(20,21)22/h3-8,15H,2H2,1H3,(H,23,24)
InChIKeyMBEDOUCBDWKNBJ-UHFFFAOYSA-N
MW415.75 g/mol
LogP4.41
Rot. Bonds4

About ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 19008596) has the molecular formula C18H13ClF3NO5 and a molecular weight of 415.75 g/mol. Its IUPAC name is ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID19008596
Molecular FormulaC18H13ClF3NO5
Molecular Weight415.75 g/mol
Exact Mass415.04
IUPAC Nameethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2NC1=O
InChIInChI=1S/C18H13ClF3NO5/c1-2-26-17(25)15-16(24)23-12-5-4-10(8-14(12)28-15)27-13-6-3-9(7-11(13)19)18(20,21)22/h3-8,15H,2H2,1H3,(H,23,24)
InChIKeyMBEDOUCBDWKNBJ-UHFFFAOYSA-N
XLogP4.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.75
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 19008596) is ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1Oc2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2NC1=O.
What is the InChIKey of ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is MBEDOUCBDWKNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO5/c1-2-26-17(25)15-16(24)23-12-5-4-10(8-14(12)28-15)27-13-6-3-9(7-11(13)19)18(20,21)22/h3-8,15H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 415.75 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-chloro-4-(trifluoromethyl)phenoxy]-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 19008596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).