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

C28H31Cl2NO6 — CID 68961071

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C(=O)C(=Cc2cc(Cl)ccc2OC(C)(C)C(=O)OC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C28H31Cl2NO6/c1-26(2,3)36-24(33)28(7,8)35-22-12-10-17(29)13-16(22)14-20-19-11-9-18(30)15-21(19)31(23(20)32)25(34)37-27(4,5)6/h9-15H,1-8H3
InChIKeyXMGSHAFGAUOBIO-UHFFFAOYSA-N
MW548.46 g/mol
LogP7.31
Rot. Bonds4

About 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

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 (PubChem CID 68961071) has the molecular formula C28H31Cl2NO6 and a molecular weight of 548.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID68961071
Molecular FormulaC28H31Cl2NO6
Molecular Weight548.46 g/mol
Exact Mass547.15
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C(=O)C(=Cc2cc(Cl)ccc2OC(C)(C)C(=O)OC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C28H31Cl2NO6/c1-26(2,3)36-24(33)28(7,8)35-22-12-10-17(29)13-16(22)14-20-19-11-9-18(30)15-21(19)31(23(20)32)25(34)37-27(4,5)6/h9-15H,1-8H3
InChIKeyXMGSHAFGAUOBIO-UHFFFAOYSA-N
XLogP7.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 57.31
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'}

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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 (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 59428069
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 (3Z)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate
CID 131728295
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
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl 4-[4-chloro-2-[(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 70204549
ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate
CID 68956400
4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
CID 175214791
ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate
CID 86632067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C(=O)C(=Cc2cc(Cl)ccc2OC(C)(C)C(=O)OC(C)(C)C)c2ccc(Cl)cc21.
What is the InChIKey of 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?
The InChIKey is XMGSHAFGAUOBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2NO6/c1-26(2,3)36-24(33)28(7,8)35-22-12-10-17(29)13-16(22)14-20-19-11-9-18(30)15-21(19)31(23(20)32)25(34)37-27(4,5)6/h9-15H,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 548.46 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68961071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).