2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

C24H21IO4S — CID 68575673

IUPAC2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCOc1ccccc1C(=CCSc1ccc(OCC(=O)O)c(I)c1)c1ccccc1
InChIInChI=1S/C24H21IO4S/c1-28-22-10-6-5-9-20(22)19(17-7-3-2-4-8-17)13-14-30-18-11-12-23(21(25)15-18)29-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeyKUUPNBSPKPTLAK-UHFFFAOYSA-N
MW532.40 g/mol
LogP5.99
Rot. Bonds9

About 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68575673) has the molecular formula C24H21IO4S and a molecular weight of 532.40 g/mol. Its IUPAC name is 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68575673
Molecular FormulaC24H21IO4S
Molecular Weight532.40 g/mol
Exact Mass532.02
IUPAC Name2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCOc1ccccc1C(=CCSc1ccc(OCC(=O)O)c(I)c1)c1ccccc1
InChIInChI=1S/C24H21IO4S/c1-28-22-10-6-5-9-20(22)19(17-7-3-2-4-8-17)13-14-30-18-11-12-23(21(25)15-18)29-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeyKUUPNBSPKPTLAK-UHFFFAOYSA-N
XLogP5.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.40
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 68575673) is 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is COc1ccccc1C(=CCSc1ccc(OCC(=O)O)c(I)c1)c1ccccc1.
What is the InChIKey of 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is KUUPNBSPKPTLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IO4S/c1-28-22-10-6-5-9-20(22)19(17-7-3-2-4-8-17)13-14-30-18-11-12-23(21(25)15-18)29-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27).
What are the key properties of 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 532.40 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68575673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).