(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid

C10H9IO4 — CID 91755695

IUPAC(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(I)cc(/C=C/C(=O)O)c1O
InChIInChI=1S/C10H9IO4/c1-15-8-5-7(11)4-6(10(8)14)2-3-9(12)13/h2-5,14H,1H3,(H,12,13)/b3-2+
InChIKeyJVLVADSDKGROTF-NSCUHMNNSA-N
MW320.08 g/mol
LogP2.10
Rot. Bonds3

About (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid

(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid (PubChem CID 91755695) has the molecular formula C10H9IO4 and a molecular weight of 320.08 g/mol. Its IUPAC name is (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid
PubChem CID91755695
Molecular FormulaC10H9IO4
Molecular Weight320.08 g/mol
Exact Mass319.95
IUPAC Name(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(I)cc(/C=C/C(=O)O)c1O
InChIInChI=1S/C10H9IO4/c1-15-8-5-7(11)4-6(10(8)14)2-3-9(12)13/h2-5,14H,1H3,(H,12,13)/b3-2+
InChIKeyJVLVADSDKGROTF-NSCUHMNNSA-N
XLogP2.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 52.10
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

(E)-3-(3-hydroxy-2-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 67512943
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 57362942
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 70451593
3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170500094
3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170498399
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid (CID 91755695) is (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid is COc1cc(I)cc(/C=C/C(=O)O)c1O.
What is the InChIKey of (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is JVLVADSDKGROTF-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9IO4/c1-15-8-5-7(11)4-6(10(8)14)2-3-9(12)13/h2-5,14H,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 320.08 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 91755695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).