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

C24H21BrO3S — CID 68575449

IUPAC2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1Br)c1ccccc1
InChIInChI=1S/C24H21BrO3S/c1-17-7-5-6-10-20(17)21(18-8-3-2-4-9-18)13-14-29-23-12-11-19(15-22(23)25)28-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)/b21-13-
InChIKeyMADMSZRAGGEWGZ-BKUYFWCQSA-N
MW469.40 g/mol
LogP6.44
Rot. Bonds8

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

2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68575449) has the molecular formula C24H21BrO3S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68575449
Molecular FormulaC24H21BrO3S
Molecular Weight469.40 g/mol
Exact Mass468.04
IUPAC Name2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1Br)c1ccccc1
InChIInChI=1S/C24H21BrO3S/c1-17-7-5-6-10-20(17)21(18-8-3-2-4-9-18)13-14-29-23-12-11-19(15-22(23)25)28-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)/b21-13-
InChIKeyMADMSZRAGGEWGZ-BKUYFWCQSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 68575449) is 2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is Cc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1Br)c1ccccc1.
What is the InChIKey of 2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is MADMSZRAGGEWGZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H21BrO3S/c1-17-7-5-6-10-20(17)21(18-8-3-2-4-9-18)13-14-29-23-12-11-19(15-22(23)25)28-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)/b21-13-.
What are the key properties of 2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 469.40 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68575449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).