2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

C25H23ClO3S — CID 68575459

IUPAC2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCCc1ccc(/C(=C\CSc2ccc(OCC(=O)O)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C25H23ClO3S/c1-2-18-8-10-20(11-9-18)22(19-6-4-3-5-7-19)14-15-30-21-12-13-24(23(26)16-21)29-17-25(27)28/h3-14,16H,2,15,17H2,1H3,(H,27,28)/b22-14-
InChIKeyWYVJHUDMFKIPOW-HMAPJEAMSA-N
MW438.98 g/mol
LogP6.59
Rot. Bonds9

About 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68575459) has the molecular formula C25H23ClO3S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68575459
Molecular FormulaC25H23ClO3S
Molecular Weight438.98 g/mol
Exact Mass438.11
IUPAC Name2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCCc1ccc(/C(=C\CSc2ccc(OCC(=O)O)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C25H23ClO3S/c1-2-18-8-10-20(11-9-18)22(19-6-4-3-5-7-19)14-15-30-21-12-13-24(23(26)16-21)29-17-25(27)28/h3-14,16H,2,15,17H2,1H3,(H,27,28)/b22-14-
InChIKeyWYVJHUDMFKIPOW-HMAPJEAMSA-N
XLogP6.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 68575459) is 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is CCc1ccc(/C(=C\CSc2ccc(OCC(=O)O)c(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is WYVJHUDMFKIPOW-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H23ClO3S/c1-2-18-8-10-20(11-9-18)22(19-6-4-3-5-7-19)14-15-30-21-12-13-24(23(26)16-21)29-17-25(27)28/h3-14,16H,2,15,17H2,1H3,(H,27,28)/b22-14-.
What are the key properties of 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 438.98 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-3-(4-ethylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68575459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).