2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate

C22H13O4- — CID 59905286

IUPAC2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate
SMILESCC(=CC1=C([O-])c2ccccc2C1=O)C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H14O4/c1-12(10-17-19(23)13-6-2-3-7-14(13)20(17)24)11-18-21(25)15-8-4-5-9-16(15)22(18)26/h2-11,23H,1H3/p-1
InChIKeyQCBJDZJQNRJLQZ-UHFFFAOYSA-M
MW341.34 g/mol
LogP2.91
Rot. Bonds2

About 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate

2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate (PubChem CID 59905286) has the molecular formula C22H13O4- and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate.

Molecular Properties

Compound Name2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate
PubChem CID59905286
Molecular FormulaC22H13O4-
Molecular Weight341.34 g/mol
Exact Mass341.08
IUPAC Name2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate
SMILESCC(=CC1=C([O-])c2ccccc2C1=O)C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H14O4/c1-12(10-17-19(23)13-6-2-3-7-14(13)20(17)24)11-18-21(25)15-8-4-5-9-16(15)22(18)26/h2-11,23H,1H3/p-1
InChIKeyQCBJDZJQNRJLQZ-UHFFFAOYSA-M
XLogP2.91
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate?
The IUPAC name of 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate (CID 59905286) is 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate.
What is the SMILES notation for 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate?
The canonical SMILES for 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate is CC(=CC1=C([O-])c2ccccc2C1=O)C=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate?
The InChIKey is QCBJDZJQNRJLQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14O4/c1-12(10-17-19(23)13-6-2-3-7-14(13)20(17)24)11-18-21(25)15-8-4-5-9-16(15)22(18)26/h2-11,23H,1H3/p-1.
What are the key properties of 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate?
2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate has a molecular weight of 341.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoinden-2-ylidene)-2-methylprop-1-enyl]-3-oxoinden-1-olate is sourced from PubChem (CID 59905286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).