tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate

C30H35Cl2NO6 — CID 59428069

IUPACtert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
SMILESCCCC(CCC)(Oc1ccc(Cl)cc1/C=C1/C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21)C(=O)OCC
InChIInChI=1S/C30H35Cl2NO6/c1-7-14-30(15-8-2,27(35)37-9-3)38-25-13-11-20(31)16-19(25)17-23-22-12-10-21(32)18-24(22)33(26(23)34)28(36)39-29(4,5)6/h10-13,16-18H,7-9,14-15H2,1-6H3/b23-17+
InChIKeySLCXPBFRMZXZMP-HAVVHWLPSA-N
MW576.52 g/mol
LogP8.10
Rot. Bonds9

About tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate

tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate (PubChem CID 59428069) has the molecular formula C30H35Cl2NO6 and a molecular weight of 576.52 g/mol. Its IUPAC name is tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
PubChem CID59428069
Molecular FormulaC30H35Cl2NO6
Molecular Weight576.52 g/mol
Exact Mass575.18
IUPAC Nametert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
SMILESCCCC(CCC)(Oc1ccc(Cl)cc1/C=C1/C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21)C(=O)OCC
InChIInChI=1S/C30H35Cl2NO6/c1-7-14-30(15-8-2,27(35)37-9-3)38-25-13-11-20(31)16-19(25)17-23-22-12-10-21(32)18-24(22)33(26(23)34)28(36)39-29(4,5)6/h10-13,16-18H,7-9,14-15H2,1-6H3/b23-17+
InChIKeySLCXPBFRMZXZMP-HAVVHWLPSA-N
XLogP8.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 58.10
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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Launch Full Analysis

Related Compounds

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-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 86632060
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
ethyl 2-[4-chloro-2-(1,3-dioxol-2-yl)phenoxy]-2-propylpentanoate
CID 141238086
ethyl 2-(4-chlorophenoxy)-2-propylpentanoate
CID 141284185
tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate
CID 86615088
ethyl 2-[4-chloro-2-[(Z)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-2-methylpropanoate
CID 68956400
ethyl 2-[2-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-fluorophenoxy]-2-methylpropanoate
CID 86632067
tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
CID 3548891
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate (CID 59428069) is tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate is CCCC(CCC)(Oc1ccc(Cl)cc1/C=C1/C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21)C(=O)OCC.
What is the InChIKey of tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?
The InChIKey is SLCXPBFRMZXZMP-HAVVHWLPSA-N. The full InChI is InChI=1S/C30H35Cl2NO6/c1-7-14-30(15-8-2,27(35)37-9-3)38-25-13-11-20(31)16-19(25)17-23-22-12-10-21(32)18-24(22)33(26(23)34)28(36)39-29(4,5)6/h10-13,16-18H,7-9,14-15H2,1-6H3/b23-17+.
What are the key properties of tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?
tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate has a molecular weight of 576.52 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 59428069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).