2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid

C13H13I2NO4 — CID 4767976

IUPAC2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
SMILESCCOc1c(I)cc(C=C(NC(C)=O)C(=O)O)cc1I
InChIInChI=1S/C13H13I2NO4/c1-3-20-12-9(14)4-8(5-10(12)15)6-11(13(18)19)16-7(2)17/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJLALRVSDWGDIEV-UHFFFAOYSA-N
MW501.06 g/mol
LogP2.86
Rot. Bonds5

About 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid

2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid (PubChem CID 4767976) has the molecular formula C13H13I2NO4 and a molecular weight of 501.06 g/mol. Its IUPAC name is 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
PubChem CID4767976
Molecular FormulaC13H13I2NO4
Molecular Weight501.06 g/mol
Exact Mass500.89
IUPAC Name2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid
SMILESCCOc1c(I)cc(C=C(NC(C)=O)C(=O)O)cc1I
InChIInChI=1S/C13H13I2NO4/c1-3-20-12-9(14)4-8(5-10(12)15)6-11(13(18)19)16-7(2)17/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJLALRVSDWGDIEV-UHFFFAOYSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.06
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772541
(E)-2-acetamido-3-[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 6209840
(E)-2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 6209660
2-acetamido-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768213
(E)-2-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209529
(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209528
2-acetamido-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4768224
2-acetamido-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768413
2-acetamido-3-[3-iodo-5-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4772628
(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
CID 6209924
2-acetamido-3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768073
2-acetamido-3-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoic acid
CID 3744747

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid (CID 4767976) is 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid is CCOc1c(I)cc(C=C(NC(C)=O)C(=O)O)cc1I.
What is the InChIKey of 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid?
The InChIKey is JLALRVSDWGDIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I2NO4/c1-3-20-12-9(14)4-8(5-10(12)15)6-11(13(18)19)16-7(2)17/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid?
2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid has a molecular weight of 501.06 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoic acid is sourced from PubChem (CID 4767976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).