tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate

C28H23BrClNO6 — CID 131728295

IUPACtert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(Br)cc2/C=C2\C(=O)N(C(=O)OC(C)(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H23BrClNO6/c1-28(2,3)37-27(34)31-23-15-19(30)8-11-21(23)22(25(31)32)14-17-13-18(29)7-12-24(17)36-20-9-5-16(6-10-20)26(33)35-4/h5-15H,1-4H3/b22-14-
InChIKeyFYDBRPAGZVTWPY-HMAPJEAMSA-N
MW584.85 g/mol
LogP7.50
Rot. Bonds4

About tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate

tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate (PubChem CID 131728295) has the molecular formula C28H23BrClNO6 and a molecular weight of 584.85 g/mol. Its IUPAC name is tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate
PubChem CID131728295
Molecular FormulaC28H23BrClNO6
Molecular Weight584.85 g/mol
Exact Mass583.04
IUPAC Nametert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(Br)cc2/C=C2\C(=O)N(C(=O)OC(C)(C)C)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C28H23BrClNO6/c1-28(2,3)37-27(34)31-23-15-19(30)8-11-21(23)22(25(31)32)14-17-13-18(29)7-12-24(17)36-20-9-5-16(6-10-20)26(33)35-4/h5-15H,1-4H3/b22-14-
InChIKeyFYDBRPAGZVTWPY-HMAPJEAMSA-N
XLogP7.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3Z)-6-chloro-3-[[5-chloro-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 86632060
tert-butyl 6-chloro-3-[[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methylidene]-2-oxoindole-1-carboxylate
CID 68961071
tert-butyl (3Z)-6-chloro-3-[(5-chloro-2-iodophenyl)methylidene]-2-oxoindole-1-carboxylate
CID 140522001
tert-butyl (3E)-6-chloro-3-(2-methoxy-2-oxoethylidene)-2-oxoindole-1-carboxylate
CID 177470957
tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 59428069
methyl 3-bromo-4-(4-chlorophenoxy)benzoate
CID 66666627
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate
CID 57203734
tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 86615088
tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
CID 3548891
4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
CID 175214791
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate (CID 131728295) is tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate is COC(=O)c1ccc(Oc2ccc(Br)cc2/C=C2\C(=O)N(C(=O)OC(C)(C)C)c3cc(Cl)ccc32)cc1.
What is the InChIKey of tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate?
The InChIKey is FYDBRPAGZVTWPY-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H23BrClNO6/c1-28(2,3)37-27(34)31-23-15-19(30)8-11-21(23)22(25(31)32)14-17-13-18(29)7-12-24(17)36-20-9-5-16(6-10-20)26(33)35-4/h5-15H,1-4H3/b22-14-.
What are the key properties of tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate?
tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate has a molecular weight of 584.85 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate is sourced from PubChem (CID 131728295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).