methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate

C18H15ClFNO4 — CID 126473879

IUPACmethyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)C(C)O2
InChIInChI=1S/C18H15ClFNO4/c1-10-17(22)21(9-11-3-5-14(20)13(19)7-11)15-8-12(18(23)24-2)4-6-16(15)25-10/h3-8,10H,9H2,1-2H3
InChIKeyGBSPUCHHHKBKEN-UHFFFAOYSA-N
MW363.77 g/mol
LogP3.58
Rot. Bonds3

About methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 126473879) has the molecular formula C18H15ClFNO4 and a molecular weight of 363.77 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID126473879
Molecular FormulaC18H15ClFNO4
Molecular Weight363.77 g/mol
Exact Mass363.07
IUPAC Namemethyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)C(C)O2
InChIInChI=1S/C18H15ClFNO4/c1-10-17(22)21(9-11-3-5-14(20)13(19)7-11)15-8-12(18(23)24-2)4-6-16(15)25-10/h3-8,10H,9H2,1-2H3
InChIKeyGBSPUCHHHKBKEN-UHFFFAOYSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate (CID 126473879) is methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)C(C)O2.
What is the InChIKey of methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is GBSPUCHHHKBKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4/c1-10-17(22)21(9-11-3-5-14(20)13(19)7-11)15-8-12(18(23)24-2)4-6-16(15)25-10/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 363.77 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 126473879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).