6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate

C23H11Cl2O4- — CID 59705932

IUPAC6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
SMILESO=C1C(/C=C/C=C/C=C2/C(=O)c3ccc(Cl)cc3C2=O)=C([O-])c2cc(Cl)ccc21
InChIInChI=1S/C23H12Cl2O4/c24-12-6-8-14-18(10-12)22(28)16(20(14)26)4-2-1-3-5-17-21(27)15-9-7-13(25)11-19(15)23(17)29/h1-11,28H/p-1/b3-1+,4-2+,17-5-
InChIKeyNOQJSUQEKZHTSZ-WGUILMMDSA-M
MW422.24 g/mol
LogP4.38
Rot. Bonds3

About 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate

6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate (PubChem CID 59705932) has the molecular formula C23H11Cl2O4- and a molecular weight of 422.24 g/mol. Its IUPAC name is 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate.

Molecular Properties

Compound Name6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
PubChem CID59705932
Molecular FormulaC23H11Cl2O4-
Molecular Weight422.24 g/mol
Exact Mass421.00
IUPAC Name6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate
SMILESO=C1C(/C=C/C=C/C=C2/C(=O)c3ccc(Cl)cc3C2=O)=C([O-])c2cc(Cl)ccc21
InChIInChI=1S/C23H12Cl2O4/c24-12-6-8-14-18(10-12)22(28)16(20(14)26)4-2-1-3-5-17-21(27)15-9-7-13(25)11-19(15)23(17)29/h1-11,28H/p-1/b3-1+,4-2+,17-5-
InChIKeyNOQJSUQEKZHTSZ-WGUILMMDSA-M
XLogP4.38
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate?
The IUPAC name of 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate (CID 59705932) is 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate.
What is the SMILES notation for 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate?
The canonical SMILES for 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate is O=C1C(/C=C/C=C/C=C2/C(=O)c3ccc(Cl)cc3C2=O)=C([O-])c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate?
The InChIKey is NOQJSUQEKZHTSZ-WGUILMMDSA-M. The full InChI is InChI=1S/C23H12Cl2O4/c24-12-6-8-14-18(10-12)22(28)16(20(14)26)4-2-1-3-5-17-21(27)15-9-7-13(25)11-19(15)23(17)29/h1-11,28H/p-1/b3-1+,4-2+,17-5-.
What are the key properties of 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate?
6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate has a molecular weight of 422.24 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1E,3E,5Z)-5-(5-chloro-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxoinden-1-olate is sourced from PubChem (CID 59705932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).