2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid

C10H11IO3 — CID 147269305

IUPAC2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1CI
InChIInChI=1S/C10H11IO3/c1-14-9-3-2-7(5-10(12)13)4-8(9)6-11/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyCQCNZVHKOHJKEP-UHFFFAOYSA-N
MW306.10 g/mol
LogP2.26
Rot. Bonds4

About 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid

2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid (PubChem CID 147269305) has the molecular formula C10H11IO3 and a molecular weight of 306.10 g/mol. Its IUPAC name is 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
PubChem CID147269305
Molecular FormulaC10H11IO3
Molecular Weight306.10 g/mol
Exact Mass305.98
IUPAC Name2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1CI
InChIInChI=1S/C10H11IO3/c1-14-9-3-2-7(5-10(12)13)4-8(9)6-11/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeyCQCNZVHKOHJKEP-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
2-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetic acid
CID 176513640
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid
CID 171878567
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
CID 170818730
2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
CID 170468567

Frequently Asked Questions

What is the IUPAC name of 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid (CID 147269305) is 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1CI.
What is the InChIKey of 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid?
The InChIKey is CQCNZVHKOHJKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO3/c1-14-9-3-2-7(5-10(12)13)4-8(9)6-11/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid?
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid has a molecular weight of 306.10 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 147269305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).