(4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone

C19H9BrO6 — CID 5292128

IUPAC(4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone
SMILESO=C1OC2(C(=O)c3ccccc3C2=O)/C(=C(\O)c2cccc(Br)c2)C1=O
InChIInChI=1S/C19H9BrO6/c20-10-5-3-4-9(8-10)14(21)13-15(22)18(25)26-19(13)16(23)11-6-1-2-7-12(11)17(19)24/h1-8,21H/b14-13-
InChIKeyYFVHFWLSEIVUPG-YPKPFQOOSA-N
MW413.18 g/mol
LogP2.66
Rot. Bonds1

About (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone

(4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone (PubChem CID 5292128) has the molecular formula C19H9BrO6 and a molecular weight of 413.18 g/mol. Its IUPAC name is (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone.

Molecular Properties

Compound Name(4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone
PubChem CID5292128
Molecular FormulaC19H9BrO6
Molecular Weight413.18 g/mol
Exact Mass411.96
IUPAC Name(4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone
SMILESO=C1OC2(C(=O)c3ccccc3C2=O)/C(=C(\O)c2cccc(Br)c2)C1=O
InChIInChI=1S/C19H9BrO6/c20-10-5-3-4-9(8-10)14(21)13-15(22)18(25)26-19(13)16(23)11-6-1-2-7-12(11)17(19)24/h1-8,21H/b14-13-
InChIKeyYFVHFWLSEIVUPG-YPKPFQOOSA-N
XLogP2.66
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', '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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-(3-bromophenyl)indol-3-one
CID 2336615
CID 6368102
CID 6368102
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
2-(benzenesulfonyl)-1-(3-bromophenyl)ethanone
CID 62917038

Frequently Asked Questions

What is the IUPAC name of (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone?
The IUPAC name of (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone (CID 5292128) is (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone.
What is the SMILES notation for (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone?
The canonical SMILES for (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone is O=C1OC2(C(=O)c3ccccc3C2=O)/C(=C(\O)c2cccc(Br)c2)C1=O.
What is the InChIKey of (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone?
The InChIKey is YFVHFWLSEIVUPG-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H9BrO6/c20-10-5-3-4-9(8-10)14(21)13-15(22)18(25)26-19(13)16(23)11-6-1-2-7-12(11)17(19)24/h1-8,21H/b14-13-.
What are the key properties of (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone?
(4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone has a molecular weight of 413.18 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'E)-4'-[(3-bromophenyl)-hydroxymethylidene]spiro[indene-2,5'-oxolane]-1,2',3,3'-tetrone is sourced from PubChem (CID 5292128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).