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

C24H21IO3S — CID 68575587

IUPAC2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cccc(/C(=C\CSc2ccc(OCC(=O)O)c(I)c2)c2ccccc2)c1
InChIInChI=1S/C24H21IO3S/c1-17-6-5-9-19(14-17)21(18-7-3-2-4-8-18)12-13-29-20-10-11-23(22(25)15-20)28-16-24(26)27/h2-12,14-15H,13,16H2,1H3,(H,26,27)/b21-12-
InChIKeyGUGMLNVQRAZWPM-MTJSOVHGSA-N
MW516.40 g/mol
LogP6.29
Rot. Bonds8

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

2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68575587) has the molecular formula C24H21IO3S and a molecular weight of 516.40 g/mol. Its IUPAC name is 2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68575587
Molecular FormulaC24H21IO3S
Molecular Weight516.40 g/mol
Exact Mass516.03
IUPAC Name2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cccc(/C(=C\CSc2ccc(OCC(=O)O)c(I)c2)c2ccccc2)c1
InChIInChI=1S/C24H21IO3S/c1-17-6-5-9-19(14-17)21(18-7-3-2-4-8-18)12-13-29-20-10-11-23(22(25)15-20)28-16-24(26)27/h2-12,14-15H,13,16H2,1H3,(H,26,27)/b21-12-
InChIKeyGUGMLNVQRAZWPM-MTJSOVHGSA-N
XLogP6.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 56.29
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

2-[2-iodo-4-[3-phenyl-3-[3-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577278
2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575673
2-[2-iodo-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68578318
2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577660
2-[2-methyl-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68576314
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575459
2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68575782
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577089
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598
2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575711

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 68575587) is 2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is Cc1cccc(/C(=C\CSc2ccc(OCC(=O)O)c(I)c2)c2ccccc2)c1.
What is the InChIKey of 2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is GUGMLNVQRAZWPM-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H21IO3S/c1-17-6-5-9-19(14-17)21(18-7-3-2-4-8-18)12-13-29-20-10-11-23(22(25)15-20)28-16-24(26)27/h2-12,14-15H,13,16H2,1H3,(H,26,27)/b21-12-.
What are the key properties of 2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 516.40 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68575587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).