methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate

C16H12INO5 — CID 54513230

IUPACmethyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(=O)c(I)ccc1Oc1ccccc1
InChIInChI=1S/C16H12INO5/c1-22-16(21)15(20)18-12-9-13(19)11(17)7-8-14(12)23-10-5-3-2-4-6-10/h2-9H,1H3,(H,18,20)
InChIKeyYKPNDTHXDJKXPS-UHFFFAOYSA-N
MW425.18 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate

methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate (PubChem CID 54513230) has the molecular formula C16H12INO5 and a molecular weight of 425.18 g/mol. Its IUPAC name is methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate
PubChem CID54513230
Molecular FormulaC16H12INO5
Molecular Weight425.18 g/mol
Exact Mass424.98
IUPAC Namemethyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(=O)c(I)ccc1Oc1ccccc1
InChIInChI=1S/C16H12INO5/c1-22-16(21)15(20)18-12-9-13(19)11(17)7-8-14(12)23-10-5-3-2-4-6-10/h2-9H,1H3,(H,18,20)
InChIKeyYKPNDTHXDJKXPS-UHFFFAOYSA-N
XLogP2.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate with MolForge

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Related Compounds

methyl 2-oxo-2-(4-phenoxyanilino)acetate
CID 53359368
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N-(3-methoxyphenyl)-N'-(2-phenoxyphenyl)oxamide
CID 108987248
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
N-(5-chloro-2-phenoxyphenyl)-4-methylbenzamide
CID 956260
(2E)-2-hydroxyimino-N-(2-phenoxyphenyl)propanamide
CID 176944152
4-methoxy-N-(2-phenoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26881544
N-(5-chloro-2-phenoxyphenyl)-3-iodobenzamide
CID 100513507
ethyl 2-oxo-2-[(7-oxo-2-phenoxycyclohepta-1,3,5-trien-1-yl)amino]acetate
CID 12557657
N'-(5-methyl-2-phenoxyphenyl)propanediamide
CID 155950996
N-(5-chloro-2-phenoxyphenyl)-2,5-dimethylbenzamide
CID 100657509
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate (CID 54513230) is methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate is COC(=O)C(=O)Nc1cc(=O)c(I)ccc1Oc1ccccc1.
What is the InChIKey of methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate?
The InChIKey is YKPNDTHXDJKXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO5/c1-22-16(21)15(20)18-12-9-13(19)11(17)7-8-14(12)23-10-5-3-2-4-6-10/h2-9H,1H3,(H,18,20).
What are the key properties of methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate?
methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate has a molecular weight of 425.18 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-iodo-3-oxo-7-phenoxycyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate is sourced from PubChem (CID 54513230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).