4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid

C15H12BrIO4 — CID 91683343

IUPAC4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(I)c1OCc1cccc(Br)c1
InChIInChI=1S/C15H12BrIO4/c1-20-13-7-10(15(18)19)6-12(17)14(13)21-8-9-3-2-4-11(16)5-9/h2-7H,8H2,1H3,(H,18,19)
InChIKeyQDNVQYAQBSZIMA-UHFFFAOYSA-N
MW463.07 g/mol
LogP4.34
Rot. Bonds5

About 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid

4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid (PubChem CID 91683343) has the molecular formula C15H12BrIO4 and a molecular weight of 463.07 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid
PubChem CID91683343
Molecular FormulaC15H12BrIO4
Molecular Weight463.07 g/mol
Exact Mass461.90
IUPAC Name4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(I)c1OCc1cccc(Br)c1
InChIInChI=1S/C15H12BrIO4/c1-20-13-7-10(15(18)19)6-12(17)14(13)21-8-9-3-2-4-11(16)5-9/h2-7H,8H2,1H3,(H,18,19)
InChIKeyQDNVQYAQBSZIMA-UHFFFAOYSA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.07
LogP ≤ 54.34
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

prop-2-ynyl 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoate
CID 91683339
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid
CID 91683362
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
[4-[(3-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methanamine
CID 60889253
5-[4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1,3,4-oxadiazol-2-amine
CID 91683272
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid?
The IUPAC name of 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid (CID 91683343) is 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid?
The canonical SMILES for 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(I)c1OCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid?
The InChIKey is QDNVQYAQBSZIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrIO4/c1-20-13-7-10(15(18)19)6-12(17)14(13)21-8-9-3-2-4-11(16)5-9/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid?
4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid has a molecular weight of 463.07 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid is sourced from PubChem (CID 91683343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).