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

C24H21BrO4S — CID 68575711

IUPAC2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCOc1ccccc1C(=CCSc1ccc(OCC(=O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C24H21BrO4S/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)
InChIKeyHOZHVXMTFHXLEH-UHFFFAOYSA-N
MW485.40 g/mol
LogP6.15
Rot. Bonds9

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

2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68575711) has the molecular formula C24H21BrO4S and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68575711
Molecular FormulaC24H21BrO4S
Molecular Weight485.40 g/mol
Exact Mass484.03
IUPAC Name2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCOc1ccccc1C(=CCSc1ccc(OCC(=O)O)c(Br)c1)c1ccccc1
InChIInChI=1S/C24H21BrO4S/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)
InChIKeyHOZHVXMTFHXLEH-UHFFFAOYSA-N
XLogP6.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68575782
2-[2-iodo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575673
2-[2-bromo-4-[3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575487
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575449
2-[2-chloro-4-[3-phenyl-3-[2-(1,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577922
2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575459
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 90811128
2-[2-iodo-4-[3-phenyl-3-[2-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577660
2-[2-iodo-4-[(Z)-3-(3-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575587
2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10457266

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 68575711) is 2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is COc1ccccc1C(=CCSc1ccc(OCC(=O)O)c(Br)c1)c1ccccc1.
What is the InChIKey of 2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is HOZHVXMTFHXLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrO4S/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-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 485.40 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[3-(2-methoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68575711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).