ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate

C18H15AlCl3NO5 — CID 16686164

IUPACethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate
SMILESC=CCn1c(/C(O[Al](Cl)Cl)=C(/C(=O)OCC)C(=O)C(=O)Cl)cc2ccccc21
InChIInChI=1S/C18H16ClNO5.Al.2ClH/c1-3-9-20-12-8-6-5-7-11(12)10-13(20)15(21)14(16(22)17(19)23)18(24)25-4-2;;;/h3,5-8,10,21H,1,4,9H2,2H3;;2*1H/q;+3;;/p-3/b15-14-;;;
InChIKeyPQGKVZYCSUOSSY-VBPHADAZSA-K
MW458.66 g/mol
LogP3.92
Rot. Bonds9

About ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate

ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate (PubChem CID 16686164) has the molecular formula C18H15AlCl3NO5 and a molecular weight of 458.66 g/mol. Its IUPAC name is ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate
PubChem CID16686164
Molecular FormulaC18H15AlCl3NO5
Molecular Weight458.66 g/mol
Exact Mass456.98
IUPAC Nameethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate
SMILESC=CCn1c(/C(O[Al](Cl)Cl)=C(/C(=O)OCC)C(=O)C(=O)Cl)cc2ccccc21
InChIInChI=1S/C18H16ClNO5.Al.2ClH/c1-3-9-20-12-8-6-5-7-11(12)10-13(20)15(21)14(16(22)17(19)23)18(24)25-4-2;;;/h3,5-8,10,21H,1,4,9H2,2H3;;2*1H/q;+3;;/p-3/b15-14-;;;
InChIKeyPQGKVZYCSUOSSY-VBPHADAZSA-K
XLogP3.92
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate?
The IUPAC name of ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate (CID 16686164) is ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate.
What is the SMILES notation for ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate?
The canonical SMILES for ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate is C=CCn1c(/C(O[Al](Cl)Cl)=C(/C(=O)OCC)C(=O)C(=O)Cl)cc2ccccc21.
What is the InChIKey of ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate?
The InChIKey is PQGKVZYCSUOSSY-VBPHADAZSA-K. The full InChI is InChI=1S/C18H16ClNO5.Al.2ClH/c1-3-9-20-12-8-6-5-7-11(12)10-13(20)15(21)14(16(22)17(19)23)18(24)25-4-2;;;/h3,5-8,10,21H,1,4,9H2,2H3;;2*1H/q;+3;;/p-3/b15-14-;;;.
What are the key properties of ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate?
ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate has a molecular weight of 458.66 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4-chloro-2-[dichloroalumanyloxy-(1-prop-2-enylindol-2-yl)methylidene]-3,4-dioxobutanoate is sourced from PubChem (CID 16686164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).