ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C27H26Cl2INO6S — CID 137027337

IUPACethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(O)=C1C(=O)OCC
InChIInChI=1S/C27H26Cl2INO6S/c1-4-7-22(32)31-26-23(27(34)36-6-3)24(33)21(38-26)12-15-10-19(30)25(20(11-15)35-5-2)37-14-16-8-9-17(28)13-18(16)29/h8-13,33H,4-7,14H2,1-3H3/b21-12-,31-26-
InChIKeyCLCWOXRHVVIGGH-CIYYLQGBSA-N
MW690.38 g/mol
LogP7.76
Rot. Bonds10

About ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137027337) has the molecular formula C27H26Cl2INO6S and a molecular weight of 690.38 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137027337
Molecular FormulaC27H26Cl2INO6S
Molecular Weight690.38 g/mol
Exact Mass688.99
IUPAC Nameethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(O)=C1C(=O)OCC
InChIInChI=1S/C27H26Cl2INO6S/c1-4-7-22(32)31-26-23(27(34)36-6-3)24(33)21(38-26)12-15-10-19(30)25(20(11-15)35-5-2)37-14-16-8-9-17(28)13-18(16)29/h8-13,33H,4-7,14H2,1-3H3/b21-12-,31-26-
InChIKeyCLCWOXRHVVIGGH-CIYYLQGBSA-N
XLogP7.76
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.38
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137085554
ethyl (5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085811
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027234
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027455
ethyl (5Z)-2-benzoylimino-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170612
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086139
ethyl (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120716
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086006
ethyl (5Z)-2-benzoylimino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170638
ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022671
ethyl 2-benzoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135449676
ethyl (5Z)-2-benzoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135521863

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137027337) is ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is CLCWOXRHVVIGGH-CIYYLQGBSA-N. The full InChI is InChI=1S/C27H26Cl2INO6S/c1-4-7-22(32)31-26-23(27(34)36-6-3)24(33)21(38-26)12-15-10-19(30)25(20(11-15)35-5-2)37-14-16-8-9-17(28)13-18(16)29/h8-13,33H,4-7,14H2,1-3H3/b21-12-,31-26-.
What are the key properties of ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 690.38 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137027337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).