ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate

C27H28INO5 — CID 18624479

IUPACethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)c(I)c1)OCC
InChIInChI=1S/C27H28INO5/c1-3-31-26(27(30)32-4-2)18-19-13-14-23(20(28)17-19)33-16-15-29-21-9-5-7-11-24(21)34-25-12-8-6-10-22(25)29/h5-14,17,26H,3-4,15-16,18H2,1-2H3
InChIKeyNCCZJGKOOJQBDR-UHFFFAOYSA-N
MW573.43 g/mol
LogP6.12
Rot. Bonds10

About ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate

ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate (PubChem CID 18624479) has the molecular formula C27H28INO5 and a molecular weight of 573.43 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
PubChem CID18624479
Molecular FormulaC27H28INO5
Molecular Weight573.43 g/mol
Exact Mass573.10
IUPAC Nameethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)c(I)c1)OCC
InChIInChI=1S/C27H28INO5/c1-3-31-26(27(30)32-4-2)18-19-13-14-23(20(28)17-19)33-16-15-29-21-9-5-7-11-24(21)34-25-12-8-6-10-22(25)29/h5-14,17,26H,3-4,15-16,18H2,1-2H3
InChIKeyNCCZJGKOOJQBDR-UHFFFAOYSA-N
XLogP6.12
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate
CID 142646597
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 142223958
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid
CID 10905930
ethyl 2-ethoxy-3-[4-[2-(3-oxo-2,4-dihydroquinolin-1-yl)ethoxy]phenyl]propanoate
CID 10223338
ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
CID 22137694
(2S)-3-[4-[(Z)-5-(3,5-diiodophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
CID 87841141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate (CID 18624479) is ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)c(I)c1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate?
The InChIKey is NCCZJGKOOJQBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28INO5/c1-3-31-26(27(30)32-4-2)18-19-13-14-23(20(28)17-19)33-16-15-29-21-9-5-7-11-24(21)34-25-12-8-6-10-22(25)29/h5-14,17,26H,3-4,15-16,18H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate?
ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate has a molecular weight of 573.43 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[3-iodo-4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate is sourced from PubChem (CID 18624479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).