ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C22H24N2O6 — CID 646770

IUPACethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3OC)cc21
InChIInChI=1S/C22H24N2O6/c1-5-29-19(25)13-24-16-12-14(10-11-18(16)30-22(2,3)21(24)27)20(26)23-15-8-6-7-9-17(15)28-4/h6-12H,5,13H2,1-4H3,(H,23,26)
InChIKeyNPHUZFYSIBNLLQ-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.01
Rot. Bonds6

About ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 646770) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID646770
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nameethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3OC)cc21
InChIInChI=1S/C22H24N2O6/c1-5-29-19(25)13-24-16-12-14(10-11-18(16)30-22(2,3)21(24)27)20(26)23-15-8-6-7-9-17(15)28-4/h6-12H,5,13H2,1-4H3,(H,23,26)
InChIKeyNPHUZFYSIBNLLQ-UHFFFAOYSA-N
XLogP3.01
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 646770) is ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3OC)cc21.
What is the InChIKey of ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is NPHUZFYSIBNLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-5-29-19(25)13-24-16-12-14(10-11-18(16)30-22(2,3)21(24)27)20(26)23-15-8-6-7-9-17(15)28-4/h6-12H,5,13H2,1-4H3,(H,23,26).
What are the key properties of ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 412.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(2-methoxyphenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 646770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).