ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C33H31Cl2NO5S — CID 135460020

IUPACethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H31Cl2NO5S/c1-6-40-32(39)27-28(37)26(42-31(27)36-30(38)22-11-13-23(14-12-22)33(3,4)5)17-21-15-24(34)29(25(35)16-21)41-18-20-9-7-19(2)8-10-20/h7-17,37H,6,18H2,1-5H3/b26-17?,36-31-
InChIKeyWQKXWIPYEURYGW-RJPYEYNTSA-N
MW624.59 g/mol
LogP8.88
Rot. Bonds7

About ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 135460020) has the molecular formula C33H31Cl2NO5S and a molecular weight of 624.59 g/mol. Its IUPAC name is ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID135460020
Molecular FormulaC33H31Cl2NO5S
Molecular Weight624.59 g/mol
Exact Mass623.13
IUPAC Nameethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H31Cl2NO5S/c1-6-40-32(39)27-28(37)26(42-31(27)36-30(38)22-11-13-23(14-12-22)33(3,4)5)17-21-15-24(34)29(25(35)16-21)41-18-20-9-7-19(2)8-10-20/h7-17,37H,6,18H2,1-5H3/b26-17?,36-31-
InChIKeyWQKXWIPYEURYGW-RJPYEYNTSA-N
XLogP8.88
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.59
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135494607
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022975
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121292
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171044
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951
ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 135628170
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170877
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022788
ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022863
ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022911
4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 137120932
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 135460020) is ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is WQKXWIPYEURYGW-RJPYEYNTSA-N. The full InChI is InChI=1S/C33H31Cl2NO5S/c1-6-40-32(39)27-28(37)26(42-31(27)36-30(38)22-11-13-23(14-12-22)33(3,4)5)17-21-15-24(34)29(25(35)16-21)41-18-20-9-7-19(2)8-10-20/h7-17,37H,6,18H2,1-5H3/b26-17?,36-31-.
What are the key properties of ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 624.59 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135460020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).