(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one

C93H92Cl7F3I2N5O12PS2 — CID 158367041

IUPAC(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one
SMILESCC(C)(C)S(=O)NC1(/C=C/c2ccccc2)COc2c1cc(C(O)C(F)(F)F)nc2Cl.CC(O)c1cc(I)c(OCC(/C=C/c2ccccc2)=NS(=O)C(C)(C)C)c(Cl)n1.CC(O)c1cc(I)c(OCC(=O)/C=C/c2ccccc2)c(Cl)n1.O=C(/C=C/c1ccccc1)CCl.O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CCl.O=C(CCl)CCl
InChIInChI=1S/C21H22ClF3N2O3S.C21H24ClIN2O3S.C21H18ClOP.C17H15ClINO3.C10H9ClO.C3H4Cl2O/c1-19(2,3)31(29)27-20(10-9-13-7-5-4-6-8-13)12-30-16-14(20)11-15(26-18(16)22)17(28)21(23,24)25;1-14(26)18-12-17(23)19(20(22)24-18)28-13-16(25-29(27)21(2,3)4)11-10-15-8-6-5-7-9-15;22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-11(21)15-9-14(19)16(17(18)20-15)23-10-13(22)8-7-12-5-3-2-4-6-12;11-8-10(12)7-6-9-4-2-1-3-5-9;4-1-3(6)2-5/h4-11,17,27-28H,12H2,1-3H3;5-12,14,26H,13H2,1-4H3;1-15,17H,16H2;2-9,11,21H,10H2,1H3;1-7H,8H2;1-2H2/b10-9+;11-10+,25-16?;;8-7+;7-6+;
InChIKeyGUDRDGXVYPYUNH-JLDFWCFPSA-N
MW2125.86 g/mol
LogP21.26
Rot. Bonds28

About (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one

(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one (PubChem CID 158367041) has the molecular formula C93H92Cl7F3I2N5O12PS2 and a molecular weight of 2125.86 g/mol. Its IUPAC name is (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one.

Molecular Properties

Compound Name(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one
PubChem CID158367041
Molecular FormulaC93H92Cl7F3I2N5O12PS2
Molecular Weight2125.86 g/mol
Exact Mass2121.18
IUPAC Name(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one
SMILESCC(C)(C)S(=O)NC1(/C=C/c2ccccc2)COc2c1cc(C(O)C(F)(F)F)nc2Cl.CC(O)c1cc(I)c(OCC(/C=C/c2ccccc2)=NS(=O)C(C)(C)C)c(Cl)n1.CC(O)c1cc(I)c(OCC(=O)/C=C/c2ccccc2)c(Cl)n1.O=C(/C=C/c1ccccc1)CCl.O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CCl.O=C(CCl)CCl
InChIInChI=1S/C21H22ClF3N2O3S.C21H24ClIN2O3S.C21H18ClOP.C17H15ClINO3.C10H9ClO.C3H4Cl2O/c1-19(2,3)31(29)27-20(10-9-13-7-5-4-6-8-13)12-30-16-14(20)11-15(26-18(16)22)17(28)21(23,24)25;1-14(26)18-12-17(23)19(20(22)24-18)28-13-16(25-29(27)21(2,3)4)11-10-15-8-6-5-7-9-15;22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-11(21)15-9-14(19)16(17(18)20-15)23-10-13(22)8-7-12-5-3-2-4-6-12;11-8-10(12)7-6-9-4-2-1-3-5-9;4-1-3(6)2-5/h4-11,17,27-28H,12H2,1-3H3;5-12,14,26H,13H2,1-4H3;1-15,17H,16H2;2-9,11,21H,10H2,1H3;1-7H,8H2;1-2H2/b10-9+;11-10+,25-16?;;8-7+;7-6+;
InChIKeyGUDRDGXVYPYUNH-JLDFWCFPSA-N
XLogP21.26
TPSA253.86 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002125.86
LogP ≤ 521.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one?
The IUPAC name of (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one (CID 158367041) is (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one.
What is the SMILES notation for (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one?
The canonical SMILES for (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one is CC(C)(C)S(=O)NC1(/C=C/c2ccccc2)COc2c1cc(C(O)C(F)(F)F)nc2Cl.CC(O)c1cc(I)c(OCC(/C=C/c2ccccc2)=NS(=O)C(C)(C)C)c(Cl)n1.CC(O)c1cc(I)c(OCC(=O)/C=C/c2ccccc2)c(Cl)n1.O=C(/C=C/c1ccccc1)CCl.O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CCl.O=C(CCl)CCl.
What is the InChIKey of (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one?
The InChIKey is GUDRDGXVYPYUNH-JLDFWCFPSA-N. The full InChI is InChI=1S/C21H22ClF3N2O3S.C21H24ClIN2O3S.C21H18ClOP.C17H15ClINO3.C10H9ClO.C3H4Cl2O/c1-19(2,3)31(29)27-20(10-9-13-7-5-4-6-8-13)12-30-16-14(20)11-15(26-18(16)22)17(28)21(23,24)25;1-14(26)18-12-17(23)19(20(22)24-18)28-13-16(25-29(27)21(2,3)4)11-10-15-8-6-5-7-9-15;22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-11(21)15-9-14(19)16(17(18)20-15)23-10-13(22)8-7-12-5-3-2-4-6-12;11-8-10(12)7-6-9-4-2-1-3-5-9;4-1-3(6)2-5/h4-11,17,27-28H,12H2,1-3H3;5-12,14,26H,13H2,1-4H3;1-15,17H,16H2;2-9,11,21H,10H2,1H3;1-7H,8H2;1-2H2/b10-9+;11-10+,25-16?;;8-7+;7-6+;.
What are the key properties of (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one?
(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one has a molecular weight of 2125.86 g/mol, XLogP of 21.26, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-one;N-[(E)-1-[[2-chloro-6-(1-hydroxyethyl)-4-iodo-3-pyridinyl]oxy]-4-phenylbut-3-en-2-ylidene]-2-methylpropane-2-sulfinamide;(E)-1-chloro-4-phenylbut-3-en-2-one;N-[7-chloro-3-[(E)-2-phenylethenyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide;1-chloro-3-(triphenyl-λ5-phosphanylidene)propan-2-one;1,3-dichloropropan-2-one is sourced from PubChem (CID 158367041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).