3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid

C11H11IO4 — CID 100583431

IUPAC3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid
SMILESC=CCOc1c(I)cc(OC)cc1C(=O)O
InChIInChI=1S/C11H11IO4/c1-3-4-16-10-8(11(13)14)5-7(15-2)6-9(10)12/h3,5-6H,1,4H2,2H3,(H,13,14)
InChIKeyURDKFBDFTXRHNJ-UHFFFAOYSA-N
MW334.11 g/mol
LogP2.56
Rot. Bonds5

About 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid

3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid (PubChem CID 100583431) has the molecular formula C11H11IO4 and a molecular weight of 334.11 g/mol. Its IUPAC name is 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid
PubChem CID100583431
Molecular FormulaC11H11IO4
Molecular Weight334.11 g/mol
Exact Mass333.97
IUPAC Name3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid
SMILESC=CCOc1c(I)cc(OC)cc1C(=O)O
InChIInChI=1S/C11H11IO4/c1-3-4-16-10-8(11(13)14)5-7(15-2)6-9(10)12/h3,5-6H,1,4H2,2H3,(H,13,14)
InChIKeyURDKFBDFTXRHNJ-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-iodo-5-methoxybenzoic acid
CID 100583382
3-iodo-5-methoxy-4-prop-2-enoxybenzamide
CID 27186888
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
4-amino-5-iodo-2-methoxy-3-methylbenzoic acid
CID 174669723
5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid
CID 100583717
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212
prop-2-enyl 3,5-dimethoxy-4-prop-2-enoxybenzoate
CID 53231025
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
CID 102014904
2-iodo-4-methoxy-6-pentanoylbenzoic acid
CID 142614419

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid?
The IUPAC name of 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid (CID 100583431) is 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid.
What is the SMILES notation for 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid?
The canonical SMILES for 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid is C=CCOc1c(I)cc(OC)cc1C(=O)O.
What is the InChIKey of 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid?
The InChIKey is URDKFBDFTXRHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO4/c1-3-4-16-10-8(11(13)14)5-7(15-2)6-9(10)12/h3,5-6H,1,4H2,2H3,(H,13,14).
What are the key properties of 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid?
3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid has a molecular weight of 334.11 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-2-prop-2-enoxybenzoic acid is sourced from PubChem (CID 100583431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).