(E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

C23H18Cl3NO3S — CID 10529241

IUPAC(E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl3NO3S/c24-16-6-4-15(5-7-16)12-13-30-21-10-8-17(27-20(21)9-11-22(28)29)14-31-23-18(25)2-1-3-19(23)26/h1-11H,12-14H2,(H,28,29)/b11-9+
InChIKeyDKFXKRDXBHWXLH-PKNBQFBNSA-N
MW494.83 g/mol
LogP7.05
Rot. Bonds9

About (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

(E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 10529241) has the molecular formula C23H18Cl3NO3S and a molecular weight of 494.83 g/mol. Its IUPAC name is (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID10529241
Molecular FormulaC23H18Cl3NO3S
Molecular Weight494.83 g/mol
Exact Mass493.01
IUPAC Name(E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl3NO3S/c24-16-6-4-15(5-7-16)12-13-30-21-10-8-17(27-20(21)9-11-22(28)29)14-31-23-18(25)2-1-3-19(23)26/h1-11H,12-14H2,(H,28,29)/b11-9+
InChIKeyDKFXKRDXBHWXLH-PKNBQFBNSA-N
XLogP7.05
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.83
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (CID 10529241) is (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is DKFXKRDXBHWXLH-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H18Cl3NO3S/c24-16-6-4-15(5-7-16)12-13-30-21-10-8-17(27-20(21)9-11-22(28)29)14-31-23-18(25)2-1-3-19(23)26/h1-11H,12-14H2,(H,28,29)/b11-9+.
What are the key properties of (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 494.83 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(4-chlorophenyl)ethoxy]-6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 10529241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).