3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid

C12H13IO4 — CID 876356

IUPAC3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(I)c1OC
InChIInChI=1S/C12H13IO4/c1-3-17-10-7-8(4-5-11(14)15)6-9(13)12(10)16-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyPSDBCWAHXSMBMN-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.80
Rot. Bonds5

About 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid

3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 876356) has the molecular formula C12H13IO4 and a molecular weight of 348.14 g/mol. Its IUPAC name is 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
PubChem CID876356
Molecular FormulaC12H13IO4
Molecular Weight348.14 g/mol
Exact Mass347.99
IUPAC Name3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(C=CC(=O)O)cc(I)c1OC
InChIInChI=1S/C12H13IO4/c1-3-17-10-7-8(4-5-11(14)15)6-9(13)12(10)16-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyPSDBCWAHXSMBMN-UHFFFAOYSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 91689345
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
(3-ethoxy-5-iodo-4-methoxyphenyl)methylidenehydrazine
CID 168530777
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 171132356
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126148133
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid (CID 876356) is 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid is CCOc1cc(C=CC(=O)O)cc(I)c1OC.
What is the InChIKey of 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is PSDBCWAHXSMBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO4/c1-3-17-10-7-8(4-5-11(14)15)6-9(13)12(10)16-2/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid?
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 348.14 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 876356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).