3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid

C14H10BrIO3 — CID 114103542

IUPAC3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)c(OCc2cccc(Br)c2)c1
InChIInChI=1S/C14H10BrIO3/c15-11-3-1-2-9(6-11)8-19-13-7-10(14(17)18)4-5-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyVIKIFSBTUUAQMA-UHFFFAOYSA-N
MW433.04 g/mol
LogP4.33
Rot. Bonds4

About 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid

3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid (PubChem CID 114103542) has the molecular formula C14H10BrIO3 and a molecular weight of 433.04 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
PubChem CID114103542
Molecular FormulaC14H10BrIO3
Molecular Weight433.04 g/mol
Exact Mass431.89
IUPAC Name3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
SMILESO=C(O)c1ccc(I)c(OCc2cccc(Br)c2)c1
InChIInChI=1S/C14H10BrIO3/c15-11-3-1-2-9(6-11)8-19-13-7-10(14(17)18)4-5-12(13)16/h1-7H,8H2,(H,17,18)
InChIKeyVIKIFSBTUUAQMA-UHFFFAOYSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.04
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid
CID 91683343
4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid
CID 114103651
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
4-[(3-bromophenyl)methoxy]benzamide
CID 26051380
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
4-[(3-bromophenyl)methoxy]-3-chlorobenzamide
CID 91683338
4-iodo-3-propoxybenzoic acid
CID 68960644
1-bromo-3-[(4-iodophenoxy)methyl]benzene
CID 60645515
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid
CID 91683362
2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid
CID 10270297

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid?
The IUPAC name of 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid (CID 114103542) is 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid is O=C(O)c1ccc(I)c(OCc2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid?
The InChIKey is VIKIFSBTUUAQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIO3/c15-11-3-1-2-9(6-11)8-19-13-7-10(14(17)18)4-5-12(13)16/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid?
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid has a molecular weight of 433.04 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid is sourced from PubChem (CID 114103542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).