ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate

C20H21I2NO5 — CID 141467529

IUPACethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(Oc2cc(I)c(OC)c(I)c2)c1)NC(C)=O
InChIInChI=1S/C20H21I2NO5/c1-4-27-20(25)18(23-12(2)24)9-13-6-5-7-14(8-13)28-15-10-16(21)19(26-3)17(22)11-15/h5-8,10-11,18H,4,9H2,1-3H3,(H,23,24)
InChIKeyYOMFMFNDCWORDD-UHFFFAOYSA-N
MW609.20 g/mol
LogP4.31
Rot. Bonds8

About ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate

ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate (PubChem CID 141467529) has the molecular formula C20H21I2NO5 and a molecular weight of 609.20 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate
PubChem CID141467529
Molecular FormulaC20H21I2NO5
Molecular Weight609.20 g/mol
Exact Mass608.95
IUPAC Nameethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(Oc2cc(I)c(OC)c(I)c2)c1)NC(C)=O
InChIInChI=1S/C20H21I2NO5/c1-4-27-20(25)18(23-12(2)24)9-13-6-5-7-14(8-13)28-15-10-16(21)19(26-3)17(22)11-15/h5-8,10-11,18H,4,9H2,1-3H3,(H,23,24)
InChIKeyYOMFMFNDCWORDD-UHFFFAOYSA-N
XLogP4.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
ethyl 2-[2-(3-methoxyphenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736819
(2S)-2-acetamido-N-methylsulfonyl-3-(3-phenoxyphenyl)propanamide
CID 167756831
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
ethyl 3-(3-methoxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 66582630
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18628327
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate (CID 141467529) is ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate is CCOC(=O)C(Cc1cccc(Oc2cc(I)c(OC)c(I)c2)c1)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate?
The InChIKey is YOMFMFNDCWORDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21I2NO5/c1-4-27-20(25)18(23-12(2)24)9-13-6-5-7-14(8-13)28-15-10-16(21)19(26-3)17(22)11-15/h5-8,10-11,18H,4,9H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate?
ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate has a molecular weight of 609.20 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-[3-(3,5-diiodo-4-methoxyphenoxy)phenyl]propanoate is sourced from PubChem (CID 141467529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).