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

C23H18Cl2FNO3S — CID 11798848

IUPAC(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1
InChIInChI=1S/C23H18Cl2FNO3S/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15/h1-11H,12-14H2,(H,28,29)/b11-9+
InChIKeyACPSEHAVKXKSLF-PKNBQFBNSA-N
MW478.37 g/mol
LogP6.54
Rot. Bonds9

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

(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 11798848) has the molecular formula C23H18Cl2FNO3S and a molecular weight of 478.37 g/mol. Its IUPAC name is (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID11798848
Molecular FormulaC23H18Cl2FNO3S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Name(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1
InChIInChI=1S/C23H18Cl2FNO3S/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15/h1-11H,12-14H2,(H,28,29)/b11-9+
InChIKeyACPSEHAVKXKSLF-PKNBQFBNSA-N
XLogP6.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

Ticolubant
CID 6441619
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-yl}-acrylic acid
CID 9958441
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[2-(4-methoxy-phenyl)-ethoxy]-pyridin-2-yl}-acrylic acid
CID 10529082
(E)-3-[3-[2-(4-Chloro-phenyl)-ethoxy]-6-(2,6-dichloro-phenylsulfanylmethyl)-pyridin-2-yl]-acrylic acid
CID 10529241
(E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-(3-phenyl-propoxy)-pyridin-2-yl]-acrylic acid
CID 10648186
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
(E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-(4-fluoro-benzyloxy)-pyridin-2-yl]-acrylic acid
CID 11798329
3-{3-[8-(4-Methoxy-phenyl)-octyloxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 14977939
3-[6-(3-Amino-phenylsulfanylmethyl)-3-(8-phenyl-octyloxy)-pyridin-2-yl]-acrylic acid
CID 14977957
3-{6-(3-Amino-phenylsulfanylmethyl)-3-[8-(4-trifluoromethyl-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 14977961
3-{6-(3-Amino-benzenesulfinylmethyl)-3-[8-(4-fluoro-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 14977965
3-[3-[8-(4-Methoxy-phenyl)-octyloxy]-6-(3-methoxy-phenylsulfanylmethyl)-pyridin-2-yl]-acrylic acid
CID 23257889

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid (CID 11798848) is (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is ACPSEHAVKXKSLF-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H18Cl2FNO3S/c24-18-2-1-3-19(25)23(18)31-14-17-8-10-21(20(27-17)9-11-22(28)29)30-13-12-15-4-6-16(26)7-5-15/h1-11H,12-14H2,(H,28,29)/b11-9+.
What are the key properties of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 478.37 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 11798848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).