bis(1H-inden-4-yl) (Z)-but-2-enedioate

C22H16O4 — CID 70360534

IUPACbis(1H-inden-4-yl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)Oc1cccc2c1C=CC2)Oc1cccc2c1C=CC2
InChIInChI=1S/C22H16O4/c23-21(25-19-11-3-7-15-5-1-9-17(15)19)13-14-22(24)26-20-12-4-8-16-6-2-10-18(16)20/h1-4,7-14H,5-6H2/b14-13-
InChIKeyHFLKBQMBUNSDRX-YPKPFQOOSA-N
MW344.37 g/mol
LogP3.89
Rot. Bonds4

About bis(1H-inden-4-yl) (Z)-but-2-enedioate

bis(1H-inden-4-yl) (Z)-but-2-enedioate (PubChem CID 70360534) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is bis(1H-inden-4-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(1H-inden-4-yl) (Z)-but-2-enedioate
PubChem CID70360534
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Namebis(1H-inden-4-yl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)Oc1cccc2c1C=CC2)Oc1cccc2c1C=CC2
InChIInChI=1S/C22H16O4/c23-21(25-19-11-3-7-15-5-1-9-17(15)19)13-14-22(24)26-20-12-4-8-16-6-2-10-18(16)20/h1-4,7-14H,5-6H2/b14-13-
InChIKeyHFLKBQMBUNSDRX-YPKPFQOOSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1H-inden-4-yl) (Z)-but-2-enedioate?
The IUPAC name of bis(1H-inden-4-yl) (Z)-but-2-enedioate (CID 70360534) is bis(1H-inden-4-yl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(1H-inden-4-yl) (Z)-but-2-enedioate?
The canonical SMILES for bis(1H-inden-4-yl) (Z)-but-2-enedioate is O=C(/C=C\C(=O)Oc1cccc2c1C=CC2)Oc1cccc2c1C=CC2.
What is the InChIKey of bis(1H-inden-4-yl) (Z)-but-2-enedioate?
The InChIKey is HFLKBQMBUNSDRX-YPKPFQOOSA-N. The full InChI is InChI=1S/C22H16O4/c23-21(25-19-11-3-7-15-5-1-9-17(15)19)13-14-22(24)26-20-12-4-8-16-6-2-10-18(16)20/h1-4,7-14H,5-6H2/b14-13-.
What are the key properties of bis(1H-inden-4-yl) (Z)-but-2-enedioate?
bis(1H-inden-4-yl) (Z)-but-2-enedioate has a molecular weight of 344.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-inden-4-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 70360534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).