3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

C22H20INO3 — CID 155555340

IUPAC3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C22H20INO3/c1-15-11-17(13-24-20-4-2-3-18(12-20)22(25)26)7-10-21(15)27-14-16-5-8-19(23)9-6-16/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyRNNFPEPWLCUGPE-UHFFFAOYSA-N
MW473.31 g/mol
LogP5.49
Rot. Bonds7

About 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (PubChem CID 155555340) has the molecular formula C22H20INO3 and a molecular weight of 473.31 g/mol. Its IUPAC name is 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
PubChem CID155555340
Molecular FormulaC22H20INO3
Molecular Weight473.31 g/mol
Exact Mass473.05
IUPAC Name3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C22H20INO3/c1-15-11-17(13-24-20-4-2-3-18(12-20)22(25)26)7-10-21(15)27-14-16-5-8-19(23)9-6-16/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyRNNFPEPWLCUGPE-UHFFFAOYSA-N
XLogP5.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.31
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (CID 155555340) is 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(I)cc1.
What is the InChIKey of 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The InChIKey is RNNFPEPWLCUGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20INO3/c1-15-11-17(13-24-20-4-2-3-18(12-20)22(25)26)7-10-21(15)27-14-16-5-8-19(23)9-6-16/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid has a molecular weight of 473.31 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is sourced from PubChem (CID 155555340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).