(E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate

C23H16Cl3FNO3S- — CID 19037986

IUPAC(E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1nc(CSc2c(Cl)cc(Cl)cc2Cl)ccc1OCCc1ccc(F)cc1
InChIInChI=1S/C23H17Cl3FNO3S/c24-15-11-18(25)23(19(26)12-15)32-13-17-5-7-21(20(28-17)6-8-22(29)30)31-10-9-14-1-3-16(27)4-2-14/h1-8,11-12H,9-10,13H2,(H,29,30)/p-1/b8-6+
InChIKeyNDLUZRDRUIAJFY-SOFGYWHQSA-M
MW511.81 g/mol
LogP5.86
Rot. Bonds9

About (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate

(E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate (PubChem CID 19037986) has the molecular formula C23H16Cl3FNO3S- and a molecular weight of 511.81 g/mol. Its IUPAC name is (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate
PubChem CID19037986
Molecular FormulaC23H16Cl3FNO3S-
Molecular Weight511.81 g/mol
Exact Mass509.99
IUPAC Name(E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1nc(CSc2c(Cl)cc(Cl)cc2Cl)ccc1OCCc1ccc(F)cc1
InChIInChI=1S/C23H17Cl3FNO3S/c24-15-11-18(25)23(19(26)12-15)32-13-17-5-7-21(20(28-17)6-8-22(29)30)31-10-9-14-1-3-16(27)4-2-14/h1-8,11-12H,9-10,13H2,(H,29,30)/p-1/b8-6+
InChIKeyNDLUZRDRUIAJFY-SOFGYWHQSA-M
XLogP5.86
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.81
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[(4-fluorophenyl)methoxy]-2-pyridinyl]prop-2-enoate
CID 19037974
lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
CID 23671022
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 10529082
methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
CID 10767837
sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate
CID 23713241
3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid
CID 19037982
3-[6-[(2,6-dimethylphenyl)sulfanylmethyl]-3-(2-phenylethoxy)-2-pyridinyl]prop-2-enamide
CID 56628519
(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19037969
(E)-3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19027963
3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 56983072
methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
CID 54480168
3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 57194798

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate (CID 19037986) is (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate is O=C([O-])/C=C/c1nc(CSc2c(Cl)cc(Cl)cc2Cl)ccc1OCCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate?
The InChIKey is NDLUZRDRUIAJFY-SOFGYWHQSA-M. The full InChI is InChI=1S/C23H17Cl3FNO3S/c24-15-11-18(25)23(19(26)12-15)32-13-17-5-7-21(20(28-17)6-8-22(29)30)31-10-9-14-1-3-16(27)4-2-14/h1-8,11-12H,9-10,13H2,(H,29,30)/p-1/b8-6+.
What are the key properties of (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate?
(E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate has a molecular weight of 511.81 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 19037986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).