4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid

C16H13IO4 — CID 176720437

IUPAC4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid
SMILESC=Cc1cc(I)c(Oc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C16H13IO4/c1-3-10-8-13(17)15(14(9-10)20-2)21-12-6-4-11(5-7-12)16(18)19/h3-9H,1H2,2H3,(H,18,19)
InChIKeyIFUDBNSTXHHRSR-UHFFFAOYSA-N
MW396.18 g/mol
LogP4.43
Rot. Bonds5

About 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid

4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid (PubChem CID 176720437) has the molecular formula C16H13IO4 and a molecular weight of 396.18 g/mol. Its IUPAC name is 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid.

Molecular Properties

Compound Name4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid
PubChem CID176720437
Molecular FormulaC16H13IO4
Molecular Weight396.18 g/mol
Exact Mass395.99
IUPAC Name4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid
SMILESC=Cc1cc(I)c(Oc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C16H13IO4/c1-3-10-8-13(17)15(14(9-10)20-2)21-12-6-4-11(5-7-12)16(18)19/h3-9H,1H2,2H3,(H,18,19)
InChIKeyIFUDBNSTXHHRSR-UHFFFAOYSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356
5-ethenyl-1-iodo-3-methoxy-2-(1-phenoxyethoxy)benzene
CID 167145370
(4-ethenyl-2-iodo-6-methoxyphenyl) propyl carbonate
CID 174348031
4-(4-fluorophenoxy)-3,5-dimethoxybenzoic acid
CID 170440928
4-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 6151354
5-(4-carboxyphenoxy)-2-methoxybenzoic acid
CID 162997010
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976
5-(4-ethenylphenoxy)-1,2,3-trimethoxybenzene
CID 130377348
4-[[2-iodo-6-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126308618
4-ethenyl-2-methoxy-1-(4-prop-1-en-2-ylphenoxy)benzene
CID 134533362
3,5-diiodo-4-phenoxybenzoic acid
CID 54460981
(4-ethenyl-2-iodo-6-methoxyphenyl) 1-propoxyethyl carbonate
CID 174348041

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid?
The IUPAC name of 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid (CID 176720437) is 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid.
What is the SMILES notation for 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid?
The canonical SMILES for 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid is C=Cc1cc(I)c(Oc2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid?
The InChIKey is IFUDBNSTXHHRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO4/c1-3-10-8-13(17)15(14(9-10)20-2)21-12-6-4-11(5-7-12)16(18)19/h3-9H,1H2,2H3,(H,18,19).
What are the key properties of 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid?
4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid has a molecular weight of 396.18 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenyl-2-iodo-6-methoxyphenoxy)benzoic acid is sourced from PubChem (CID 176720437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).