2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid

C24H21ClO3S — CID 68577510

IUPAC2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1SCC=C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClO3S/c1-17-15-21(28-16-24(26)27)11-12-23(17)29-14-13-22(18-5-3-2-4-6-18)19-7-9-20(25)10-8-19/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeySZKOKCNBDGMENG-UHFFFAOYSA-N
MW424.95 g/mol
LogP6.34
Rot. Bonds8

About 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid

2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid (PubChem CID 68577510) has the molecular formula C24H21ClO3S and a molecular weight of 424.95 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
PubChem CID68577510
Molecular FormulaC24H21ClO3S
Molecular Weight424.95 g/mol
Exact Mass424.09
IUPAC Name2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1SCC=C(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClO3S/c1-17-15-21(28-16-24(26)27)11-12-23(17)29-14-13-22(18-5-3-2-4-6-18)19-7-9-20(25)10-8-19/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeySZKOKCNBDGMENG-UHFFFAOYSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575696
2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68574901
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575166
2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91449682
2-[3-chloro-4-[3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575375
2-[3-chloro-4-[3-(3-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575655
2-[4-[(Z)-3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
CID 68575932
2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577754
2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575449
2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68576443
2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91028088
2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575232

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid (CID 68577510) is 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1SCC=C(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The InChIKey is SZKOKCNBDGMENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClO3S/c1-17-15-21(28-16-24(26)27)11-12-23(17)29-14-13-22(18-5-3-2-4-6-18)19-7-9-20(25)10-8-19/h2-13,15H,14,16H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid has a molecular weight of 424.95 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid is sourced from PubChem (CID 68577510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).