ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate

C25H30N2O7 — CID 57285161

IUPACethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate
SMILESCCOC(=O)C(OCC)(C(N)=O)C(C)c1ccc(OCCN2COc3ccccc3C2=O)cc1
InChIInChI=1S/C25H30N2O7/c1-4-31-24(30)25(23(26)29,34-5-2)17(3)18-10-12-19(13-11-18)32-15-14-27-16-33-21-9-7-6-8-20(21)22(27)28/h6-13,17H,4-5,14-16H2,1-3H3,(H2,26,29)
InChIKeyYETGUABLLFHQNK-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.48
Rot. Bonds11

About ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate

ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate (PubChem CID 57285161) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate
PubChem CID57285161
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Nameethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate
SMILESCCOC(=O)C(OCC)(C(N)=O)C(C)c1ccc(OCCN2COc3ccccc3C2=O)cc1
InChIInChI=1S/C25H30N2O7/c1-4-31-24(30)25(23(26)29,34-5-2)17(3)18-10-12-19(13-11-18)32-15-14-27-16-33-21-9-7-6-8-20(21)22(27)28/h6-13,17H,4-5,14-16H2,1-3H3,(H2,26,29)
InChIKeyYETGUABLLFHQNK-UHFFFAOYSA-N
XLogP2.48
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate
CID 56975709
bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate
CID 54438353
2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid
CID 20609367
4-[2-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]benzaldehyde
CID 19707030
4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate
CID 19027043
ethyl 2-ethyl-2-hydroxy-3-(4-propoxyphenyl)butanoate
CID 79303862
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
(4S)-5-[2-(4-ethoxyphenyl)acetyl]-11-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079318
2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate
CID 67742499
ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate
CID 142646597
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one
CID 19027040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate?
The IUPAC name of ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate (CID 57285161) is ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate.
What is the SMILES notation for ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate?
The canonical SMILES for ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate is CCOC(=O)C(OCC)(C(N)=O)C(C)c1ccc(OCCN2COc3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate?
The InChIKey is YETGUABLLFHQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-4-31-24(30)25(23(26)29,34-5-2)17(3)18-10-12-19(13-11-18)32-15-14-27-16-33-21-9-7-6-8-20(21)22(27)28/h6-13,17H,4-5,14-16H2,1-3H3,(H2,26,29).
What are the key properties of ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate?
ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate has a molecular weight of 470.52 g/mol, XLogP of 2.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate is sourced from PubChem (CID 57285161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).