5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione

C23H12Br2O4 — CID 59061349

IUPAC5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
SMILESO=C1C(=CC=CC=CC2=C(O)c3cc(Br)ccc3C2=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C23H12Br2O4/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
InChIKeySJFFYFQUBUBUTN-UHFFFAOYSA-N
MW512.15 g/mol
LogP5.80
Rot. Bonds3

About 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione

5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione (PubChem CID 59061349) has the molecular formula C23H12Br2O4 and a molecular weight of 512.15 g/mol. Its IUPAC name is 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
PubChem CID59061349
Molecular FormulaC23H12Br2O4
Molecular Weight512.15 g/mol
Exact Mass509.91
IUPAC Name5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
SMILESO=C1C(=CC=CC=CC2=C(O)c3cc(Br)ccc3C2=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C23H12Br2O4/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
InChIKeySJFFYFQUBUBUTN-UHFFFAOYSA-N
XLogP5.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.15
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', '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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Related Compounds

2-[5-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59119853
5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione;propane
CID 158552150
N-[(2Z)-2-[(2E,4E)-5-[3-hydroxy-1-oxo-5-(2-oxopropyl)inden-2-yl]penta-2,4-dienylidene]-1,3-dioxoinden-5-yl]acetamide
CID 123611970
2,7-dibromophenanthrene-9,10-dione
CID 159425513
N-[2-[5-(4-acetamido-1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-1-hydroxy-3-oxoinden-4-yl]acetamide
CID 59061337
3-bromo-6-hydroxyphenanthrene-9,10-dione
CID 67151152
2-[(2E,4E,6E)-7-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)-3,5-dimethylhepta-2,4,6-trienylidene]cyclopenta[b]naphthalene-1,3-dione
CID 23638404
6-bromo-9-oxofluorene-2-carbaldehyde
CID 15661410
1-amino-2,6-dibromo-4-hydroxyanthracene-9,10-dione
CID 71442224
2-bromotetracene-5,12-dione
CID 15745128
(3Z)-7-bromo-3-(dimethylaminomethylidene)-1-propan-2-ylquinoline-2,4-dione
CID 89453847
7-bromoindeno[1,2-c]pyridin-5-one
CID 19093448

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione?
The IUPAC name of 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione (CID 59061349) is 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione.
What is the SMILES notation for 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione?
The canonical SMILES for 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione is O=C1C(=CC=CC=CC2=C(O)c3cc(Br)ccc3C2=O)C(=O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione?
The InChIKey is SJFFYFQUBUBUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Br2O4/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.
What are the key properties of 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione?
5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione has a molecular weight of 512.15 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-(5-bromo-3-hydroxy-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione is sourced from PubChem (CID 59061349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).