ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate

C33H36N2O5 — CID 54179721

IUPACethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccn2c(Cc3ccccc3-c3ccccc3)c(CC)c(C(=O)C(N)=O)c2c1
InChIInChI=1S/C33H36N2O5/c1-3-26-28(21-24-15-10-11-16-27(24)23-13-7-5-8-14-23)35-19-18-25(22-29(35)31(26)32(37)33(34)38)40-20-12-6-9-17-30(36)39-4-2/h5,7-8,10-11,13-16,18-19,22H,3-4,6,9,12,17,20-21H2,1-2H3,(H2,34,38)
InChIKeyPAYIWUPZLOUPNF-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.93
Rot. Bonds14

About ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate

ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate (PubChem CID 54179721) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate
PubChem CID54179721
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Nameethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccn2c(Cc3ccccc3-c3ccccc3)c(CC)c(C(=O)C(N)=O)c2c1
InChIInChI=1S/C33H36N2O5/c1-3-26-28(21-24-15-10-11-16-27(24)23-13-7-5-8-14-23)35-19-18-25(22-29(35)31(26)32(37)33(34)38)40-20-12-6-9-17-30(36)39-4-2/h5,7-8,10-11,13-16,18-19,22H,3-4,6,9,12,17,20-21H2,1-2H3,(H2,34,38)
InChIKeyPAYIWUPZLOUPNF-UHFFFAOYSA-N
XLogP5.93
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid
CID 10740206
2-[2-methyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetamide
CID 20592731
2-[8-ethoxy-2-methyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetamide
CID 20592745
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide
CID 21350114
(1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate
CID 18771217
ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate
CID 135979317
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid
CID 20592756
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
ethyl 5-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxypentanoate
CID 59492500
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate (CID 54179721) is ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate is CCOC(=O)CCCCCOc1ccn2c(Cc3ccccc3-c3ccccc3)c(CC)c(C(=O)C(N)=O)c2c1.
What is the InChIKey of ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate?
The InChIKey is PAYIWUPZLOUPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-3-26-28(21-24-15-10-11-16-27(24)23-13-7-5-8-14-23)35-19-18-25(22-29(35)31(26)32(37)33(34)38)40-20-12-6-9-17-30(36)39-4-2/h5,7-8,10-11,13-16,18-19,22H,3-4,6,9,12,17,20-21H2,1-2H3,(H2,34,38).
What are the key properties of ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate?
ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate has a molecular weight of 540.66 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxyhexanoate is sourced from PubChem (CID 54179721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).