2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate

C41H45IN2O8 — CID 69413362

IUPAC2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
SMILESCCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)c(I)c1)C(=O)O.CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2
InChIInChI=1S/C25H24INO5.C16H21NO3/c1-2-30-24(25(28)29)16-17-11-12-21(18(26)15-17)31-14-13-27-19-7-3-5-9-22(19)32-23-10-6-4-8-20(23)27;1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h3-12,15,24H,2,13-14,16H2,1H3,(H,28,29);2-6,12-15,18H,7-10H2,1H3/t;12-,13+,14?,15?
InChIKeyAOPFHOSRUNORFL-GHCHVJKHSA-N
MW820.72 g/mol
LogP7.53
Rot. Bonds12

About 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate

2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate (PubChem CID 69413362) has the molecular formula C41H45IN2O8 and a molecular weight of 820.72 g/mol. Its IUPAC name is 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
PubChem CID69413362
Molecular FormulaC41H45IN2O8
Molecular Weight820.72 g/mol
Exact Mass820.22
IUPAC Name2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
SMILESCCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)c(I)c1)C(=O)O.CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2
InChIInChI=1S/C25H24INO5.C16H21NO3/c1-2-30-24(25(28)29)16-17-11-12-21(18(26)15-17)31-14-13-27-19-7-3-5-9-22(19)32-23-10-6-4-8-20(23)27;1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h3-12,15,24H,2,13-14,16H2,1H3,(H,28,29);2-6,12-15,18H,7-10H2,1H3/t;12-,13+,14?,15?
InChIKeyAOPFHOSRUNORFL-GHCHVJKHSA-N
XLogP7.53
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.72
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 18624479
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
CID 5821
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
[(1S,5R)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide
CID 169441406
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid
CID 10905930
(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841141
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
(2S)-3-[4-[(E)-5-(3,5-diiodophenyl)pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841232

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate?
The IUPAC name of 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate (CID 69413362) is 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate.
What is the SMILES notation for 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate?
The canonical SMILES for 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate is CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)c(I)c1)C(=O)O.CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2.
What is the InChIKey of 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate?
The InChIKey is AOPFHOSRUNORFL-GHCHVJKHSA-N. The full InChI is InChI=1S/C25H24INO5.C16H21NO3/c1-2-30-24(25(28)29)16-17-11-12-21(18(26)15-17)31-14-13-27-19-7-3-5-9-22(19)32-23-10-6-4-8-20(23)27;1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h3-12,15,24H,2,13-14,16H2,1H3,(H,28,29);2-6,12-15,18H,7-10H2,1H3/t;12-,13+,14?,15?.
What are the key properties of 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate?
2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate has a molecular weight of 820.72 g/mol, XLogP of 7.53, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69413362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).