2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid

C27H26N2O5 — CID 71193809

IUPAC2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid
SMILESCc1cccc(OCC(=O)O)cc(C(=O)C(N)=O)c(C)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C27H26N2O5/c1-18-9-8-13-22(34-17-25(30)31)15-24(26(32)27(28)33)19(2)29(18)16-21-12-6-7-14-23(21)20-10-4-3-5-11-20/h3-15H,16-17H2,1-2H3,(H2,28,33)(H,30,31)/b13-8-,18-9-,22-15+,24-19+
InChIKeySDIPDKYXPBEXQH-FLEUUKSKSA-N
MW458.51 g/mol
LogP4.08
Rot. Bonds8

About 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid

2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid (PubChem CID 71193809) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid
PubChem CID71193809
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid
SMILESCc1cccc(OCC(=O)O)cc(C(=O)C(N)=O)c(C)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C27H26N2O5/c1-18-9-8-13-22(34-17-25(30)31)15-24(26(32)27(28)33)19(2)29(18)16-21-12-6-7-14-23(21)20-10-4-3-5-11-20/h3-15H,16-17H2,1-2H3,(H2,28,33)(H,30,31)/b13-8-,18-9-,22-15+,24-19+
InChIKeySDIPDKYXPBEXQH-FLEUUKSKSA-N
XLogP4.08
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 155815
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Indoxam
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2-[2-Ethyl-1-oxamoyl-3-[[2-(phenylmethyl)phenyl]methyl]indolizin-8-yl]oxyacetic acid
CID 10389981
Ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
2-[[3-(2-amino-1,2-dioxoethyl)-2-methyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]propanoic acid
CID 9800006
[[3-(2-amino-1,2-dioxoethyl)1-[(3-chlorophenyl)methyl]-2-ethyl-1H-indol-4-yl]oxy]acetic acid
CID 9801920
(1-Aminooxalyl-2-ethyl-3-naphthalen-1-ylmethyl-indolizin-8-yloxy)-acetic acid
CID 9802744
[[3-(2-amino-1,2-dioxoethyl)-1-([1,1'-biphenyl]-2-ylmethyl)-2-cyclopropyl-1H-indol-4-yl]oxy]acetic acid
CID 9804663

Frequently Asked Questions

What is the IUPAC name of 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid?
The IUPAC name of 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid (CID 71193809) is 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid is Cc1cccc(OCC(=O)O)cc(C(=O)C(N)=O)c(C)n1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid?
The InChIKey is SDIPDKYXPBEXQH-FLEUUKSKSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18-9-8-13-22(34-17-25(30)31)15-24(26(32)27(28)33)19(2)29(18)16-21-12-6-7-14-23(21)20-10-4-3-5-11-20/h3-15H,16-17H2,1-2H3,(H2,28,33)(H,30,31)/b13-8-,18-9-,22-15+,24-19+.
What are the key properties of 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid?
2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid has a molecular weight of 458.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,9-dimethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]azonin-5-yl]oxyacetic acid is sourced from PubChem (CID 71193809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).