tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate

C20H16Cl2FNO3 — CID 86615088

IUPACtert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\c2cccc(Cl)c2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C20H16Cl2FNO3/c1-20(2,3)27-19(26)24-17-10-15(22)16(23)9-13(17)14(18(24)25)8-11-5-4-6-12(21)7-11/h4-10H,1-3H3/b14-8-
InChIKeyGYUDHQPSHYFGBL-ZSOIEALJSA-N
MW408.26 g/mol
LogP5.95
Rot. Bonds1

About tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate

tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate (PubChem CID 86615088) has the molecular formula C20H16Cl2FNO3 and a molecular weight of 408.26 g/mol. Its IUPAC name is tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate
PubChem CID86615088
Molecular FormulaC20H16Cl2FNO3
Molecular Weight408.26 g/mol
Exact Mass407.05
IUPAC Nametert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)/C(=C\c2cccc(Cl)c2)c2cc(F)c(Cl)cc21
InChIInChI=1S/C20H16Cl2FNO3/c1-20(2,3)27-19(26)24-17-10-15(22)16(23)9-13(17)14(18(24)25)8-11-5-4-6-12(21)7-11/h4-10H,1-3H3/b14-8-
InChIKeyGYUDHQPSHYFGBL-ZSOIEALJSA-N
XLogP5.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
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 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 5-chloro-2,3-dioxoindole-1-carboxylate
CID 3548891
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)-3-[[5-bromo-2-(4-methoxycarbonylphenoxy)phenyl]methylidene]-6-chloro-2-oxoindole-1-carboxylate
CID 131728295
4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
CID 175214791
tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68714273
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one
CID 135073524

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate (CID 86615088) is tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)/C(=C\c2cccc(Cl)c2)c2cc(F)c(Cl)cc21.
What is the InChIKey of tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate?
The InChIKey is GYUDHQPSHYFGBL-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H16Cl2FNO3/c1-20(2,3)27-19(26)24-17-10-15(22)16(23)9-13(17)14(18(24)25)8-11-5-4-6-12(21)7-11/h4-10H,1-3H3/b14-8-.
What are the key properties of tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate?
tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate has a molecular weight of 408.26 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-6-chloro-3-[(3-chlorophenyl)methylidene]-5-fluoro-2-oxoindole-1-carboxylate is sourced from PubChem (CID 86615088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).