ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate

C17H15NO5 — CID 12557657

IUPACethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate
SMILESCCOC(=O)C(=O)Nc1c(Oc2ccccc2)ccccc1=O
InChIInChI=1S/C17H15NO5/c1-2-22-17(21)16(20)18-15-13(19)10-6-7-11-14(15)23-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,19,20)
InChIKeyPRILLBAAWKJYAQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.34
Rot. Bonds4

About ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate

ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate (PubChem CID 12557657) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate
PubChem CID12557657
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Nameethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate
SMILESCCOC(=O)C(=O)Nc1c(Oc2ccccc2)ccccc1=O
InChIInChI=1S/C17H15NO5/c1-2-22-17(21)16(20)18-15-13(19)10-6-7-11-14(15)23-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,19,20)
InChIKeyPRILLBAAWKJYAQ-UHFFFAOYSA-N
XLogP2.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate with MolForge

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Related Compounds

ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
CID 12557671
(2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate
CID 12557695
ethyl 2-[[1-[(2-ethoxy-2-oxoacetyl)amino]naphthalen-2-yl]amino]-2-oxoacetate
CID 15066353
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
CID 83078471
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 139043399
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate
CID 21416812
diethyl oxalate;N-phenylaniline
CID 174415380
methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate
CID 54513230
1-butyl-3-(2-phenoxyphenyl)urea
CID 604054
ethyl 2-oxo-2-[(6-phenyl-2-pyridinyl)amino]acetate
CID 110481902
ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate
CID 101036688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate (CID 12557657) is ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate is CCOC(=O)C(=O)Nc1c(Oc2ccccc2)ccccc1=O.
What is the InChIKey of ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate?
The InChIKey is PRILLBAAWKJYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-22-17(21)16(20)18-15-13(19)10-6-7-11-14(15)23-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,19,20).
What are the key properties of ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate?
ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate has a molecular weight of 313.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate is sourced from PubChem (CID 12557657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).